1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide

C36H37F3N8O2 — CID 171462506

IUPAC1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
SMILESC[C@H]1NC(=O)c2c(F)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C36H37F3N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-26(39)32(21)36(49)42-19)34-44-28-14-23(25(38)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-24(29)37/h6,9,13-17,19,22,24,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,24+,29+/m1/s1
InChIKeyKKIYBOFVVAPNCZ-CHNYNYQGSA-N
MW670.74 g/mol
LogP5.71
Rot. Bonds4

About 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide

1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide (PubChem CID 171462506) has the molecular formula C36H37F3N8O2 and a molecular weight of 670.74 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
PubChem CID171462506
Molecular FormulaC36H37F3N8O2
Molecular Weight670.74 g/mol
Exact Mass670.30
IUPAC Name1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
SMILESC[C@H]1NC(=O)c2c(F)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C36H37F3N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-26(39)32(21)36(49)42-19)34-44-28-14-23(25(38)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-24(29)37/h6,9,13-17,19,22,24,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,24+,29+/m1/s1
InChIKeyKKIYBOFVVAPNCZ-CHNYNYQGSA-N
XLogP5.71
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[(2R)-6-chloro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-1-cyclopropyl-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide
CID 171462621
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
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-propan-2-yl-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462437
2-[(2R,5S,7R)-6,6-difluoro-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 166561097
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-(2-methoxyethyl)-2-[(11R)-8,8,11-trimethyl-9-oxo-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-17-yl]benzimidazole-5-carboxamide
CID 171462100
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-1-[2-(2-methoxyethoxy)ethyl]-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]benzimidazole-5-carboxamide
CID 171462740
6-fluoro-N-[(3S,4S)-4-fluoropiperidin-3-yl]-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]-1-(2-phenoxyethyl)benzimidazole-5-carboxamide
CID 171462212
methyl 1-(difluoromethyl)-6-fluoro-2-[(2R,5R,7R)-2-methyl-4-oxo-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-14-yl]benzimidazole-5-carboxylate
CID 166524594
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-1-cyclopropyl-6-fluorobenzimidazol-2-yl]-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462373
(2R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462102
(2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-2-yl]-8-chloro-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
CID 171462694
(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-11-methyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
CID 171462606

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide (CID 171462506) is 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide is C[C@H]1NC(=O)c2c(F)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32.
What is the InChIKey of 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?
The InChIKey is KKIYBOFVVAPNCZ-CHNYNYQGSA-N. The full InChI is InChI=1S/C36H37F3N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-26(39)32(21)36(49)42-19)34-44-28-14-23(25(38)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-24(29)37/h6,9,13-17,19,22,24,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,24+,29+/m1/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide?
1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide has a molecular weight of 670.74 g/mol, XLogP of 5.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-2-[(2R)-6-fluoro-2-methyl-4-oxo-3,8,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5,7,9,17,19(23),20-heptaen-17-yl]-N-[(3S,4S)-4-fluoropiperidin-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 171462506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).