N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C26H31F2N5O4 — CID 166749460

About N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166749460) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166749460
• Molecular Formula: C26H31F2N5O4
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC3CCC(F)(F)CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C26H31F2N5O4/c1-37-22-4-2-3-19-18(22)13-21(32-19)25(36)33-20(11-15-5-8-26(27,28)9-6-15)24(35)31-17(14-29)12-16-7-10-30-23(16)34/h2-4,13,15-17,20,32H,5-12H2,1H3,(H,30,34)(H,31,35)(H,33,36)/t16-,17-,20?/m0/s1
• InChIKey: RBOPUNIAVQFABM-NBJLRHFZSA-N
• XLogP: 3.03
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166749460) is N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)NC(CC3CCC(F)(F)CC3)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is RBOPUNIAVQFABM-NBJLRHFZSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-37-22-4-2-3-19-18(22)13-21(32-19)25(36)33-20(11-15-5-8-26(27,28)9-6-15)24(35)31-17(14-29)12-16-7-10-30-23(16)34/h2-4,13,15-17,20,32H,5-12H2,1H3,(H,30,34)(H,31,35)(H,33,36)/t16-,17-,20?/m0/s1.

What are the key properties of N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-3-(4,4-difluorocyclohexyl)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166749460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).