1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C32H37F2N7O2 — CID 130359286

About 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359286) has the molecular formula C32H37F2N7O2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130359286
• Molecular Formula: C32H37F2N7O2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.30
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COC1CCCCC1N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C32H37F2N7O2/c1-20-30(22-16-35-39(2)17-22)38-41(23-9-5-4-6-10-23)31(20)37-32(42)36-27-19-40(28-11-7-8-12-29(28)43-3)18-24(27)21-13-14-25(33)26(34)15-21/h4-6,9-10,13-17,24,27-29H,7-8,11-12,18-19H2,1-3H3,(H2,36,37,42)/t24-,27+,28?,29?/m0/s1
• InChIKey: OYOXTBPYFIZPHX-QGDOIRSOSA-N
• XLogP: 5.41
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	5.41
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-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The IUPAC name of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359286) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

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

The canonical SMILES for 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COC1CCCCC1N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(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-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is OYOXTBPYFIZPHX-QGDOIRSOSA-N. The full InChI is InChI=1S/C32H37F2N7O2/c1-20-30(22-16-35-39(2)17-22)38-41(23-9-5-4-6-10-23)31(20)37-32(42)36-27-19-40(28-11-7-8-12-29(28)43-3)18-24(27)21-13-14-25(33)26(34)15-21/h4-6,9-10,13-17,24,27-29H,7-8,11-12,18-19H2,1-3H3,(H2,36,37,42)/t24-,27+,28?,29?/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 589.69 g/mol, XLogP of 5.41, 7 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-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).