(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide

C29H31ClN6O3S — CID 129306067

About (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 129306067) has the molecular formula C29H31ClN6O3S and a molecular weight of 579.13 g/mol. Its IUPAC name is (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
• PubChem CID: 129306067
• Molecular Formula: C29H31ClN6O3S
• Molecular Weight: 579.13 g/mol
• Exact Mass: 578.19
• IUPAC Name: (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
• SMILES: O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)[C@@H]1CCCN1
• InChI: InChI=1S/C29H31ClN6O3S/c30-24-17-32-29(34-20-9-6-8-19(16-20)33-28(37)25-13-7-15-31-25)35-27(24)23-18-36(26-14-5-4-12-22(23)26)40(38,39)21-10-2-1-3-11-21/h1-5,10-12,14,17-20,25,31H,6-9,13,15-16H2,(H,33,37)(H,32,34,35)/t19-,20+,25-/m0/s1
• InChIKey: MQVDBEMOVCIIEW-DFIYOIEZSA-N
• XLogP: 4.58
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.13
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide (CID 129306067) is (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

The InChIKey is MQVDBEMOVCIIEW-DFIYOIEZSA-N. The full InChI is InChI=1S/C29H31ClN6O3S/c30-24-17-32-29(34-20-9-6-8-19(16-20)33-28(37)25-13-7-15-31-25)35-27(24)23-18-36(26-14-5-4-12-22(23)26)40(38,39)21-10-2-1-3-11-21/h1-5,10-12,14,17-20,25,31H,6-9,13,15-16H2,(H,33,37)(H,32,34,35)/t19-,20+,25-/m0/s1.

What are the key properties of (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 579.13 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129306067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).