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

C30H35F2N9O2 — CID 146300516

IUPAC1-[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
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1
InChIInChI=1S/C30H35F2N9O2/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/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42)
InChIKeyXMRHOPHFLVFPSJ-UHFFFAOYSA-N
MW591.67 g/mol
LogP3.38
Rot. Bonds9

About 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-[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 (PubChem CID 146300516) has the molecular formula C30H35F2N9O2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146300516
Molecular FormulaC30H35F2N9O2
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name1-[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
SMILESCOCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1
InChIInChI=1S/C30H35F2N9O2/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/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42)
InChIKeyXMRHOPHFLVFPSJ-UHFFFAOYSA-N
XLogP3.38
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CC(NC(=O)Nc2c(C)c(-c3cnc(C4(F)CN(C)C4)nc3)nn2-c2ccccc2)C(n2ccc(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is XMRHOPHFLVFPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N9O2/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/h4-10,13-15,24-25H,11-12,16-19H2,1-3H3,(H2,35,36,42).
What are the key properties of 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-[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 has a molecular weight of 591.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146300516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).