N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide

C26H32F3N5O4 — CID 165031573

About N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide (PubChem CID 165031573) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide
• PubChem CID: 165031573
• Molecular Formula: C26H32F3N5O4
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide
• SMILES: COc1c(C)cc(C)c2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)c(C(F)(F)F)c12
• InChI: InChI=1S/C26H32F3N5O4/c1-12(2)8-17(24(36)32-16(11-30)10-15-6-7-31-23(15)35)33-25(37)21-19(26(27,28)29)18-20(34-21)13(3)9-14(4)22(18)38-5/h9,12,15-17,34H,6-8,10H2,1-5H3,(H,31,35)(H,32,36)(H,33,37)/t15-,16-,17-/m0/s1
• InChIKey: MSUPTOSKINZVBB-ULQDDVLXSA-N
• XLogP: 3.49
• TPSA: 136.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide (CID 165031573) is N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide is COc1c(C)cc(C)c2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)c(C(F)(F)F)c12.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide?

The InChIKey is MSUPTOSKINZVBB-ULQDDVLXSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-12(2)8-17(24(36)32-16(11-30)10-15-6-7-31-23(15)35)33-25(37)21-19(26(27,28)29)18-20(34-21)13(3)9-14(4)22(18)38-5/h9,12,15-17,34H,6-8,10H2,1-5H3,(H,31,35)(H,32,36)(H,33,37)/t15-,16-,17-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide?

N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-5,7-dimethyl-3-(trifluoromethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 165031573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).