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

C30H29F2N7O2 — CID 130359212

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130359212) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 130359212
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccco2)C[C@H]1c1ccc(F)c(F)c1
• InChI: InChI=1S/C30H29F2N7O2/c1-19-28(21-14-33-37(2)15-21)36-39(22-7-4-3-5-8-22)29(19)35-30(40)34-27-18-38(16-23-9-6-12-41-23)17-24(27)20-10-11-25(31)26(32)13-20/h3-15,24,27H,16-18H2,1-2H3,(H2,34,35,40)/t24-,27+/m0/s1
• InChIKey: KKKDHXOAFGEFHN-RPLLCQBOSA-N
• XLogP: 5.24
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.24
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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130359212) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccco2)C[C@H]1c1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is KKKDHXOAFGEFHN-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-19-28(21-14-33-37(2)15-21)36-39(22-7-4-3-5-8-22)29(19)35-30(40)34-27-18-38(16-23-9-6-12-41-23)17-24(27)20-10-11-25(31)26(32)13-20/h3-15,24,27H,16-18H2,1-2H3,(H2,34,35,40)/t24-,27+/m0/s1.

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 557.61 g/mol, XLogP of 5.24, 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-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130359212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).