[4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate

C29H34BrF2N6O4S- — CID 134208351

About [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate

[4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate (PubChem CID 134208351) has the molecular formula C29H34BrF2N6O4S- and a molecular weight of 680.60 g/mol. Its IUPAC name is [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate.

Molecular Properties

• Compound Name: [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate
• PubChem CID: 134208351
• Molecular Formula: C29H34BrF2N6O4S-
• Molecular Weight: 680.60 g/mol
• Exact Mass: 679.15
• IUPAC Name: [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCN(CS(=O)[O-])CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C29H35BrF2N6O4S/c1-42-14-13-37-16-22(20-7-8-23(31)24(32)15-20)25(17-37)33-29(39)34-28-26(30)27(35-38(28)21-5-3-2-4-6-21)19-9-11-36(12-10-19)18-43(40)41/h2-8,15,19,22,25H,9-14,16-18H2,1H3,(H,40,41)(H2,33,34,39)/p-1/t22-,25+/m0/s1
• InChIKey: GQKVEIBDMYFEDM-WIOPSUGQSA-M
• XLogP: 4.16
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate?

The IUPAC name of [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate (CID 134208351) is [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate.

What is the SMILES notation for [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate?

The canonical SMILES for [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCN(CS(=O)[O-])CC3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate?

The InChIKey is GQKVEIBDMYFEDM-WIOPSUGQSA-M. The full InChI is InChI=1S/C29H35BrF2N6O4S/c1-42-14-13-37-16-22(20-7-8-23(31)24(32)15-20)25(17-37)33-29(39)34-28-26(30)27(35-38(28)21-5-3-2-4-6-21)19-9-11-36(12-10-19)18-43(40)41/h2-8,15,19,22,25H,9-14,16-18H2,1H3,(H,40,41)(H2,33,34,39)/p-1/t22-,25+/m0/s1.

What are the key properties of [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate?

[4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate has a molecular weight of 680.60 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-bromo-5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-phenylpyrazol-3-yl]piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 134208351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).