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

C38H45ClFN5O4 — CID 170687786

About (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 170687786) has the molecular formula C38H45ClFN5O4 and a molecular weight of 690.26 g/mol. Its IUPAC name is (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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: 170687786
• Molecular Formula: C38H45ClFN5O4
• Molecular Weight: 690.26 g/mol
• Exact Mass: 689.31
• IUPAC Name: (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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: [H]/N=C/c1cc(NC(=O)[C@H]2C[C@H]3CCC[C@H]3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCOCC3)cc2)ccc1NC(CO)CCl
• InChI: InChI=1S/C38H45ClFN5O4/c1-23-4-2-6-32(40)35(23)38(48)45-34-7-3-5-25(34)19-31(36(45)24-8-10-27(11-9-24)42-28-14-16-49-17-15-28)37(47)44-29-12-13-33(26(18-29)21-41)43-30(20-39)22-46/h2,4,6,8-13,18,21,25,28,30-31,34,36,41-43,46H,3,5,7,14-17,19-20,22H2,1H3,(H,44,47)/b41-21+/t25-,30?,31+,34-,36+/m1/s1
• InChIKey: ZCTLCMUOKZPSIP-SZIRKQFSSA-N
• XLogP: 6.75
• TPSA: 126.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.26
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 170687786) is (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 [H]/N=C/c1cc(NC(=O)[C@H]2C[C@H]3CCC[C@H]3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CCOCC3)cc2)ccc1NC(CO)CCl.

What is the InChIKey of (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 ZCTLCMUOKZPSIP-SZIRKQFSSA-N. The full InChI is InChI=1S/C38H45ClFN5O4/c1-23-4-2-6-32(40)35(23)38(48)45-34-7-3-5-25(34)19-31(36(45)24-8-10-27(11-9-24)42-28-14-16-49-17-15-28)37(47)44-29-12-13-33(26(18-29)21-41)43-30(20-39)22-46/h2,4,6,8-13,18,21,25,28,30-31,34,36,41-43,46H,3,5,7,14-17,19-20,22H2,1H3,(H,44,47)/b41-21+/t25-,30?,31+,34-,36+/m1/s1.

What are the key properties of (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 690.26 g/mol, XLogP of 6.75, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4aR,7aR)-N-[4-[(1-chloro-3-hydroxypropan-2-yl)amino]-3-methanimidoylphenyl]-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 170687786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).