(2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C35H46FN5O3 — CID 171362473

About (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 171362473) has the molecular formula C35H46FN5O3 and a molecular weight of 603.78 g/mol. Its IUPAC name is (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• PubChem CID: 171362473
• Molecular Formula: C35H46FN5O3
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.36
• IUPAC Name: (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1[C@@H]2CCC[C@@H]2C[C@H](C(=O)NC2CCC3NNCC3C2)[C@@H]1c1ccc(NC2CCOCC2)cc1
• InChI: InChI=1S/C35H46FN5O3/c1-21-4-2-6-29(36)32(21)35(43)41-31-7-3-5-23(31)19-28(34(42)39-27-12-13-30-24(18-27)20-37-40-30)33(41)22-8-10-25(11-9-22)38-26-14-16-44-17-15-26/h2,4,6,8-11,23-24,26-28,30-31,33,37-38,40H,3,5,7,12-20H2,1H3,(H,39,42)/t23-,24?,27?,28+,30?,31-,33+/m1/s1
• InChIKey: QLXOIMIYYILLRJ-FCWKXDPVSA-N
• XLogP: 4.86
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The IUPAC name of (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 171362473) is (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

What is the SMILES notation for (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The canonical SMILES for (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1[C@@H]2CCC[C@@H]2C[C@H](C(=O)NC2CCC3NNCC3C2)[C@@H]1c1ccc(NC2CCOCC2)cc1.

What is the InChIKey of (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The InChIKey is QLXOIMIYYILLRJ-FCWKXDPVSA-N. The full InChI is InChI=1S/C35H46FN5O3/c1-21-4-2-6-29(36)32(21)35(43)41-31-7-3-5-23(31)19-28(34(42)39-27-12-13-30-24(18-27)20-37-40-30)33(41)22-8-10-25(11-9-22)38-26-14-16-44-17-15-26/h2,4,6,8-11,23-24,26-28,30-31,33,37-38,40H,3,5,7,12-20H2,1H3,(H,39,42)/t23-,24?,27?,28+,30?,31-,33+/m1/s1.

What are the key properties of (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

(2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 603.78 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4aR,7aR)-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 171362473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).