N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

C31H42FN5O3S — CID 170108912

About N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 170108912) has the molecular formula C31H42FN5O3S and a molecular weight of 583.77 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 170108912
• Molecular Formula: C31H42FN5O3S
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.30
• IUPAC Name: N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1-n1cc([C@@H]2CCN(CC3CCC(NS(C)(=O)=O)CC3)C2)c2ccncc21)C(C)C
• InChI: InChI=1S/C31H42FN5O3S/c1-5-36(21(2)3)31(38)27-16-24(32)8-11-29(27)37-20-28(26-12-14-33-17-30(26)37)23-13-15-35(19-23)18-22-6-9-25(10-7-22)34-41(4,39)40/h8,11-12,14,16-17,20-23,25,34H,5-7,9-10,13,15,18-19H2,1-4H3/t22?,23-,25?/m1/s1
• InChIKey: OIZIPQBZFXXILG-QJOWDPPASA-N
• XLogP: 4.93
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide (CID 170108912) is N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1-n1cc([C@@H]2CCN(CC3CCC(NS(C)(=O)=O)CC3)C2)c2ccncc21)C(C)C.

What is the InChIKey of N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is OIZIPQBZFXXILG-QJOWDPPASA-N. The full InChI is InChI=1S/C31H42FN5O3S/c1-5-36(21(2)3)31(38)27-16-24(32)8-11-29(27)37-20-28(26-12-14-33-17-30(26)37)23-13-15-35(19-23)18-22-6-9-25(10-7-22)34-41(4,39)40/h8,11-12,14,16-17,20-23,25,34H,5-7,9-10,13,15,18-19H2,1-4H3/t22?,23-,25?/m1/s1.

What are the key properties of N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide?

N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 583.77 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-fluoro-2-[3-[(3S)-1-[[4-(methanesulfonamido)cyclohexyl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 170108912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).