[4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid

C25H29F2N5O4S — CID 134208363

About [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid

[4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid (PubChem CID 134208363) has the molecular formula C25H29F2N5O4S and a molecular weight of 533.60 g/mol. Its IUPAC name is [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid
• PubChem CID: 134208363
• Molecular Formula: C25H29F2N5O4S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.19
• IUPAC Name: [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid
• SMILES: COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CS(=O)O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H29F2N5O4S/c1-31-24(12-22(30-31)17-5-3-16(4-6-17)15-37(34)35)29-25(33)28-23-14-32(9-10-36-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,11-12,19,23H,9-10,13-15H2,1-2H3,(H,34,35)(H2,28,29,33)/t19-,23+/m0/s1
• InChIKey: UPADPIUHIMBNDV-WMZHIEFXSA-N
• XLogP: 3.32
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid?

The IUPAC name of [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid (CID 134208363) is [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid.

What is the SMILES notation for [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid?

The canonical SMILES for [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(CS(=O)O)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid?

The InChIKey is UPADPIUHIMBNDV-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H29F2N5O4S/c1-31-24(12-22(30-31)17-5-3-16(4-6-17)15-37(34)35)29-25(33)28-23-14-32(9-10-36-2)13-19(23)18-7-8-20(26)21(27)11-18/h3-8,11-12,19,23H,9-10,13-15H2,1-2H3,(H,34,35)(H2,28,29,33)/t19-,23+/m0/s1.

What are the key properties of [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid?

[4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid has a molecular weight of 533.60 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 134208363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).