N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

C31H37F4N7O3 — CID 167528586

About N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide

N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (PubChem CID 167528586) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• PubChem CID: 167528586
• Molecular Formula: C31H37F4N7O3
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide
• SMILES: COc1cc(C(=O)NC[C@H](C)NC(N)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H37F4N7O3/c1-19(39-30(36)44)16-38-29(43)20-9-10-26(28(14-20)45-3)37-12-5-6-21-15-22-24(40-25-11-13-41(2)17-23(25)32)7-4-8-27(22)42(21)18-31(33,34)35/h4,7-10,14-15,19,23,25,37,40H,11-13,16-18H2,1-3H3,(H,38,43)(H3,36,39,44)/t19-,23-,25+/m0/s1
• InChIKey: GSPYPQIDPJKJRP-BFMBIBTESA-N
• XLogP: 3.92
• TPSA: 125.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The IUPAC name of N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide (CID 167528586) is N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide.

What is the SMILES notation for N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The canonical SMILES for N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is COc1cc(C(=O)NC[C@H](C)NC(N)=O)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

The InChIKey is GSPYPQIDPJKJRP-BFMBIBTESA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-19(39-30(36)44)16-38-29(43)20-9-10-26(28(14-20)45-3)37-12-5-6-21-15-22-24(40-25-11-13-41(2)17-23(25)32)7-4-8-27(22)42(21)18-31(33,34)35/h4,7-10,14-15,19,23,25,37,40H,11-13,16-18H2,1-3H3,(H,38,43)(H3,36,39,44)/t19-,23-,25+/m0/s1.

What are the key properties of N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide?

N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide has a molecular weight of 631.68 g/mol, XLogP of 3.92, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(carbamoylamino)propyl]-4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzamide is sourced from PubChem (CID 167528586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).