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

C29H33F2N9O2 — CID 146300542

IUPAC1-[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
SMILESCOCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C1
InChIInChI=1S/C29H33F2N9O2/c1-19-25(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/h3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41)/t23-,24-/m1/s1
InChIKeyLJQKJTVVLWUFFO-DNQXCXABSA-N
MW577.64 g/mol
LogP3.04
Rot. Bonds9

About 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

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 (PubChem CID 146300542) has the molecular formula C29H33F2N9O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146300542
Molecular FormulaC29H33F2N9O2
Molecular Weight577.64 g/mol
Exact Mass577.27
IUPAC Name1-[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
SMILESCOCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C1
InChIInChI=1S/C29H33F2N9O2/c1-19-25(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/h3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41)/t23-,24-/m1/s1
InChIKeyLJQKJTVVLWUFFO-DNQXCXABSA-N
XLogP3.04
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[(3R,4R)-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-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 146300542) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C[C@@H](n2ccc(F)c2)[C@H](NC(=O)Nc2c(C)c(-c3cnc(C4(F)CNC4)nc3)nn2-c2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is LJQKJTVVLWUFFO-DNQXCXABSA-N. The full InChI is InChI=1S/C29H33F2N9O2/c1-19-25(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/h3-9,12-14,23-24,32H,10-11,15-18H2,1-2H3,(H2,35,36,41)/t23-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 577.64 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(3R,4R)-4-(3-fluoropyrrol-1-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 146300542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).