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

C32H33F2N7O2 — CID 137495321

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

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 137495321) has the molecular formula C32H33F2N7O2 and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• PubChem CID: 137495321
• Molecular Formula: C32H33F2N7O2
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.27
• IUPAC Name: 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(cnn4C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C32H33F2N7O2/c1-20-30(22-10-12-29-23(15-22)17-35-39(29)2)38-41(24-7-5-4-6-8-24)31(20)37-32(42)36-28-19-40(13-14-43-3)18-25(28)21-9-11-26(33)27(34)16-21/h4-12,15-17,25,28H,13-14,18-19H2,1-3H3,(H2,36,37,42)/t25-,28+/m0/s1
• InChIKey: VEZSXQAQTFHRLP-LBNVMWSVSA-N
• XLogP: 5.25
• TPSA: 89.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	5.25
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-methylindazol-5-yl)-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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea (CID 137495321) is 1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-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-methylindazol-5-yl)-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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccc4c(cnn4C)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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

The InChIKey is VEZSXQAQTFHRLP-LBNVMWSVSA-N. The full InChI is InChI=1S/C32H33F2N7O2/c1-20-30(22-10-12-29-23(15-22)17-35-39(29)2)38-41(24-7-5-4-6-8-24)31(20)37-32(42)36-28-19-40(13-14-43-3)18-25(28)21-9-11-26(33)27(34)16-21/h4-12,15-17,25,28H,13-14,18-19H2,1-3H3,(H2,36,37,42)/t25-,28+/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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea?

1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 585.66 g/mol, XLogP of 5.25, 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-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 137495321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).