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

C25H30ClF2N5O4 — CID 166893247

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

5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166893247) has the molecular formula C25H30ClF2N5O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166893247
• Molecular Formula: C25H30ClF2N5O4
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.20
• IUPAC Name: 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1c(Cl)cc(F)c2[nH]c(C(=O)N[C@@H](CC(C)(C)F)C(=O)N[C@H](C#N)C[C@@H]3CC(C)(C)NC3=O)cc12
• InChI: InChI=1S/C25H30ClF2N5O4/c1-24(2,28)10-18(23(36)30-13(11-29)6-12-9-25(3,4)33-21(12)34)32-22(35)17-7-14-19(31-17)16(27)8-15(26)20(14)37-5/h7-8,12-13,18,31H,6,9-10H2,1-5H3,(H,30,36)(H,32,35)(H,33,34)/t12-,13+,18+/m1/s1
• InChIKey: WSPCFLSISDXZSA-VBHSOAQHSA-N
• XLogP: 3.52
• 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	538.00
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide (CID 166893247) is 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide is COc1c(Cl)cc(F)c2[nH]c(C(=O)N[C@@H](CC(C)(C)F)C(=O)N[C@H](C#N)C[C@@H]3CC(C)(C)NC3=O)cc12.

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

The InChIKey is WSPCFLSISDXZSA-VBHSOAQHSA-N. The full InChI is InChI=1S/C25H30ClF2N5O4/c1-24(2,28)10-18(23(36)30-13(11-29)6-12-9-25(3,4)33-21(12)34)32-22(35)17-7-14-19(31-17)16(27)8-15(26)20(14)37-5/h7-8,12-13,18,31H,6,9-10H2,1-5H3,(H,30,36)(H,32,35)(H,33,34)/t12-,13+,18+/m1/s1.

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

5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 538.00 g/mol, XLogP of 3.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]-7-fluoro-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166893247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).