1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C89H101F6N25O7 — CID 160982667

IUPAC1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1
InChIInChI=1S/C30H35F2N9O2.C30H33F2N7O3.C29H33F2N9O2/c1-20-26(21-13-33-28(34-14-21)30(32)18-38(2)19-30)37-41(23-7-5-4-6-8-23)27(20)36-29(42)35-24-16-39(11-12-43-3)17-25(24)40-10-9-22(31)15-40;1-20-27(21-8-9-26(33-14-21)30(32)18-42-19-30)36-39(23-6-4-3-5-7-23)28(20)35-29(40)34-24-16-37(12-13-41-2)17-25(24)38-11-10-22(31)15-38;1-19-25(20-12-33-27(34-13-20)29(31)17-32-18-29)37-40(22-6-4-3-5-7-22)26(19)36-28(41)35-23-15-38(10-11-42-2)16-24(23)39-9-8-21(30)14-39/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42);3-11,14-15,24-25H,12-13,16-19H2,1-2H3,(H2,34,35,40);3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41)
InChIKeySZSGRLCUTSGXLJ-UHFFFAOYSA-N
MW1746.94 g/mol
LogP10.49
Rot. Bonds27

About 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 160982667) has the molecular formula C89H101F6N25O7 and a molecular weight of 1746.94 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID160982667
Molecular FormulaC89H101F6N25O7
Molecular Weight1746.94 g/mol
Exact Mass1745.82
IUPAC Name1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1
InChIInChI=1S/C30H35F2N9O2.C30H33F2N7O3.C29H33F2N9O2/c1-20-26(21-13-33-28(34-14-21)30(32)18-38(2)19-30)37-41(23-7-5-4-6-8-23)27(20)36-29(42)35-24-16-39(11-12-43-3)17-25(24)40-10-9-22(31)15-40;1-20-27(21-8-9-26(33-14-21)30(32)18-42-19-30)36-39(23-6-4-3-5-7-23)28(20)35-29(40)34-24-16-37(12-13-41-2)17-25(24)38-11-10-22(31)15-38;1-19-25(20-12-33-27(34-13-20)29(31)17-32-18-29)37-40(22-6-4-3-5-7-22)26(19)36-28(41)35-23-15-38(10-11-42-2)16-24(23)39-9-8-21(30)14-39/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42);3-11,14-15,24-25H,12-13,16-19H2,1-2H3,(H2,34,35,40);3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41)
InChIKeySZSGRLCUTSGXLJ-UHFFFAOYSA-N
XLogP10.49
TPSA318.00 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001746.94
LogP ≤ 510.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[3-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300543
tris[[3-[2-fluoro-4-[5-[(4S)-4-(5-fluoro-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,2,4-triazol-1-yl]methyl] phosphate
CID 87243898
Tris[[3-[2-fluoro-4-[5-[4-(5-fluoro-2-pyridinyl)-2-oxo-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]-1,2,4-triazol-1-yl]methyl] phosphate
CID 88584941
1-[4-(3,4-Difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-[1-[3-[5-[[4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-4-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]carbamoylamino]-4-methyl-3-pyridin-2-ylpyrazol-1-yl]phenyl]-2-methoxyethyl]pyrrolidin-3-yl]-3-[3-(5-fluoro-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 123323613
1-[(2S,3R,5S)-2-(2-fluoro-4-pyridinyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 137495340
1-[3-[2-(3-Fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300516
1-[3-[2-(3-Fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300519
1-[3-[2-(3-Fluorooxetan-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300522
1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300542
1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 146300544
1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 156378954
1-[3-[6-(3-Fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 156378955

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 160982667) is 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1CC(NC(=O)Nc2c(C)c(-c3ccc(C4(F)COC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.
What is the InChIKey of 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is SZSGRLCUTSGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N9O2.C30H33F2N7O3.C29H33F2N9O2/c1-20-26(21-13-33-28(34-14-21)30(32)18-38(2)19-30)37-41(23-7-5-4-6-8-23)27(20)36-29(42)35-24-16-39(11-12-43-3)17-25(24)40-10-9-22(31)15-40;1-20-27(21-8-9-26(33-14-21)30(32)18-42-19-30)36-39(23-6-4-3-5-7-23)28(20)35-29(40)34-24-16-37(12-13-41-2)17-25(24)38-11-10-22(31)15-38;1-19-25(20-12-33-27(34-13-20)29(31)17-32-18-29)37-40(22-6-4-3-5-7-22)26(19)36-28(41)35-23-15-38(10-11-42-2)16-24(23)39-9-8-21(30)14-39/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42);3-11,14-15,24-25H,12-13,16-19H2,1-2H3,(H2,34,35,40);3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41).
What are the key properties of 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 1746.94 g/mol, XLogP of 10.49, 27 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-fluoroazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[2-(3-fluoro-1-methylazetidin-3-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-[6-(3-fluorooxetan-3-yl)-3-pyridinyl]-4-methyl-1-phenylpyrazol-5-yl]-3-[4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 160982667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).