1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea

C30H35F2N7O2 — CID 71041125

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea (PubChem CID 71041125) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea
• PubChem CID: 71041125
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C(C)C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C30H35F2N7O2/c1-19(2)38-16-22(15-33-38)28-20(3)29(39(36-28)23-8-6-5-7-9-23)35-30(40)34-27-18-37(12-13-41-4)17-24(27)21-10-11-25(31)26(32)14-21/h5-11,14-16,19,24,27H,12-13,17-18H2,1-4H3,(H2,34,35,40)/t24-,27+/m0/s1
• InChIKey: QFYYBDVAAKIJEH-RPLLCQBOSA-N
• XLogP: 5.14
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.14
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-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea (CID 71041125) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-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-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C(C)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-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea?

The InChIKey is QFYYBDVAAKIJEH-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-19(2)38-16-22(15-33-38)28-20(3)29(39(36-28)23-8-6-5-7-9-23)35-30(40)34-27-18-37(12-13-41-4)17-24(27)21-10-11-25(31)26(32)14-21/h5-11,14-16,19,24,27H,12-13,17-18H2,1-4H3,(H2,34,35,40)/t24-,27+/m0/s1.

What are the key properties of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea has a molecular weight of 563.65 g/mol, XLogP of 5.14, 9 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-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 71041125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).