(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

C29H27F5N2O3S — CID 134488274

About (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide

(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (PubChem CID 134488274) has the molecular formula C29H27F5N2O3S and a molecular weight of 578.60 g/mol. Its IUPAC name is (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
• PubChem CID: 134488274
• Molecular Formula: C29H27F5N2O3S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.17
• IUPAC Name: (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide
• SMILES: CC(F)(c1ccc2c(c1)CC[C@@H]1[C@H](C(=O)NCc3ccncc3)CC[C@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C29H27F5N2O3S/c1-27(31,29(32,33)34)20-3-9-24-19(16-20)2-8-25-23(26(37)36-17-18-11-14-35-15-12-18)10-13-28(24,25)40(38,39)22-6-4-21(30)5-7-22/h3-7,9,11-12,14-16,23,25H,2,8,10,13,17H2,1H3,(H,36,37)/t23-,25-,27?,28+/m1/s1
• InChIKey: SNIRUUDBIJEBGG-BULXBJIFSA-N
• XLogP: 5.93
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The IUPAC name of (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide (CID 134488274) is (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide.

What is the SMILES notation for (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The canonical SMILES for (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is CC(F)(c1ccc2c(c1)CC[C@@H]1[C@H](C(=O)NCc3ccncc3)CC[C@]21S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

The InChIKey is SNIRUUDBIJEBGG-BULXBJIFSA-N. The full InChI is InChI=1S/C29H27F5N2O3S/c1-27(31,29(32,33)34)20-3-9-24-19(16-20)2-8-25-23(26(37)36-17-18-11-14-35-15-12-18)10-13-28(24,25)40(38,39)22-6-4-21(30)5-7-22/h3-7,9,11-12,14-16,23,25H,2,8,10,13,17H2,1H3,(H,36,37)/t23-,25-,27?,28+/m1/s1.

What are the key properties of (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide?

(3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide has a molecular weight of 578.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxamide is sourced from PubChem (CID 134488274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).