1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

C30H32F2N6O3 — CID 118128690

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 118128690) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 118128690
• Molecular Formula: C30H32F2N6O3
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.25
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H32F2N6O3/c1-19-28(21-10-12-27(39)36(2)16-21)35-38(22-7-5-4-6-8-22)29(19)34-30(40)33-26-18-37(13-14-41-3)17-23(26)20-9-11-24(31)25(32)15-20/h4-12,15-16,23,26H,13-14,17-18H2,1-3H3,(H2,33,34,40)/t23-,26+/m0/s1
• InChIKey: KKMXDXQHEYNYFE-JYFHCDHNSA-N
• XLogP: 4.06
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea (CID 118128690) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc(=O)n(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is KKMXDXQHEYNYFE-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-19-28(21-10-12-27(39)36(2)16-21)35-38(22-7-5-4-6-8-22)29(19)34-30(40)33-26-18-37(13-14-41-3)17-23(26)20-9-11-24(31)25(32)15-20/h4-12,15-16,23,26H,13-14,17-18H2,1-3H3,(H2,33,34,40)/t23-,26+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 562.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methyl-6-oxo-3-pyridinyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 118128690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).