[4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid

C31H42FN5O3S — CID 138708116

About [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid

[4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid (PubChem CID 138708116) has the molecular formula C31H42FN5O3S and a molecular weight of 583.77 g/mol. Its IUPAC name is [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid.

Molecular Properties

• Compound Name: [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid
• PubChem CID: 138708116
• Molecular Formula: C31H42FN5O3S
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.30
• IUPAC Name: [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCN(CCC3CCN(CS(=O)O)CC3)CC2)c2ccncc21
• InChI: InChI=1S/C31H42FN5O3S/c1-22(2)34(3)31(38)27-18-25(32)4-5-29(27)37-20-28(26-6-12-33-19-30(26)37)24-10-16-35(17-11-24)13-7-23-8-14-36(15-9-23)21-41(39)40/h4-6,12,18-20,22-24H,7-11,13-17,21H2,1-3H3,(H,39,40)
• InChIKey: IMDOVVZVXYLACU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid?

The IUPAC name of [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid (CID 138708116) is [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid.

What is the SMILES notation for [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid?

The canonical SMILES for [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CCN(CCC3CCN(CS(=O)O)CC3)CC2)c2ccncc21.

What is the InChIKey of [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid?

The InChIKey is IMDOVVZVXYLACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O3S/c1-22(2)34(3)31(38)27-18-25(32)4-5-29(27)37-20-28(26-6-12-33-19-30(26)37)24-10-16-35(17-11-24)13-7-23-8-14-36(15-9-23)21-41(39)40/h4-6,12,18-20,22-24H,7-11,13-17,21H2,1-3H3,(H,39,40).

What are the key properties of [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid?

[4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid has a molecular weight of 583.77 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[1-[4-fluoro-2-[methyl(propan-2-yl)carbamoyl]phenyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethyl]piperidin-1-yl]methanesulfinic acid is sourced from PubChem (CID 138708116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).