2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide

C36H37ClF2N8O2 — CID 171462846

About 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide

2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide (PubChem CID 171462846) has the molecular formula C36H37ClF2N8O2 and a molecular weight of 687.20 g/mol. Its IUPAC name is 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
• PubChem CID: 171462846
• Molecular Formula: C36H37ClF2N8O2
• Molecular Weight: 687.20 g/mol
• Exact Mass: 686.27
• IUPAC Name: 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
• SMILES: C[C@H]1NC(=O)c2ccc(Cl)nc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32
• InChI: InChI=1S/C36H37ClF2N8O2/c1-19-26-10-6-20-15-31(46(33(20)43-26)14-4-2-3-5-27-22(35(48)41-19)9-11-32(37)42-27)34-44-28-16-23(25(39)17-30(28)47(34)21-7-8-21)36(49)45-29-18-40-13-12-24(29)38/h6,9-11,15-17,19,21,24,29,40H,2-5,7-8,12-14,18H2,1H3,(H,41,48)(H,45,49)/t19-,24+,29+/m1/s1
• InChIKey: UIUUKTIMEIWWHW-CHNYNYQGSA-N
• XLogP: 6.22
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.20
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide (CID 171462846) is 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide is C[C@H]1NC(=O)c2ccc(Cl)nc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32.

What is the InChIKey of 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?

The InChIKey is UIUUKTIMEIWWHW-CHNYNYQGSA-N. The full InChI is InChI=1S/C36H37ClF2N8O2/c1-19-26-10-6-20-15-31(46(33(20)43-26)14-4-2-3-5-27-22(35(48)41-19)9-11-32(37)42-27)34-44-28-16-23(25(39)17-30(28)47(34)21-7-8-21)36(49)45-29-18-40-13-12-24(29)38/h6,9-11,15-17,19,21,24,29,40H,2-5,7-8,12-14,18H2,1H3,(H,41,48)(H,45,49)/t19-,24+,29+/m1/s1.

What are the key properties of 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?

2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide has a molecular weight of 687.20 g/mol, XLogP of 6.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-8-chloro-2-methyl-4-oxo-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171462846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).