5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

C33H44FN5O3S — CID 134347759

About 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide

5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (PubChem CID 134347759) has the molecular formula C33H44FN5O3S and a molecular weight of 609.81 g/mol. Its IUPAC name is 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• PubChem CID: 134347759
• Molecular Formula: C33H44FN5O3S
• Molecular Weight: 609.81 g/mol
• Exact Mass: 609.31
• IUPAC Name: 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CC3CN(CC4CCC(NS(C)(=O)=O)CC4)CC3C2)c2ccncc21
• InChI: InChI=1S/C33H44FN5O3S/c1-21(2)37(3)33(40)29-15-26(34)7-10-31(29)39-20-30(28-11-12-35-16-32(28)39)23-13-24-18-38(19-25(24)14-23)17-22-5-8-27(9-6-22)36-43(4,41)42/h7,10-12,15-16,20-25,27,36H,5-6,8-9,13-14,17-19H2,1-4H3
• InChIKey: LKYMSQTVFVJFKJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.81
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide (CID 134347759) is 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is CC(C)N(C)C(=O)c1cc(F)ccc1-n1cc(C2CC3CN(CC4CCC(NS(C)(=O)=O)CC4)CC3C2)c2ccncc21.

What is the InChIKey of 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

The InChIKey is LKYMSQTVFVJFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FN5O3S/c1-21(2)37(3)33(40)29-15-26(34)7-10-31(29)39-20-30(28-11-12-35-16-32(28)39)23-13-24-18-38(19-25(24)14-23)17-22-5-8-27(9-6-22)36-43(4,41)42/h7,10-12,15-16,20-25,27,36H,5-6,8-9,13-14,17-19H2,1-4H3.

What are the key properties of 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide?

5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide has a molecular weight of 609.81 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[3-[2-[[4-(methanesulfonamido)cyclohexyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrrolo[2,3-c]pyridin-1-yl]-N-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 134347759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).