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

C36H37ClF2N8O2 — CID 171462621

IUPAC2-[(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
SMILESC[C@H]1NC(=O)c2c(Cl)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C36H37ClF2N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-24(37)32(21)36(49)42-19)34-44-28-14-23(26(39)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-25(29)38/h6,9,13-17,19,22,25,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,25+,29+/m1/s1
InChIKeySIOKJBKJIWBSGK-GNXDEIAESA-N
MW687.20 g/mol
LogP6.22
Rot. Bonds4

About 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

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 (PubChem CID 171462621) has the molecular formula C36H37ClF2N8O2 and a molecular weight of 687.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID171462621
Molecular FormulaC36H37ClF2N8O2
Molecular Weight687.20 g/mol
Exact Mass686.27
IUPAC Name2-[(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
SMILESC[C@H]1NC(=O)c2c(Cl)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C36H37ClF2N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-24(37)32(21)36(49)42-19)34-44-28-14-23(26(39)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-25(29)38/h6,9,13-17,19,22,25,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,25+,29+/m1/s1
InChIKeySIOKJBKJIWBSGK-GNXDEIAESA-N
XLogP6.22
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NC(=O)c2c(Cl)cncc2CCCCCn2c(-c3nc4cc(C(=O)N[C@H]5CNCC[C@@H]5F)c(F)cc4n3C3CC3)cc3ccc1nc32.
What is the InChIKey of 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?
The InChIKey is SIOKJBKJIWBSGK-GNXDEIAESA-N. The full InChI is InChI=1S/C36H37ClF2N8O2/c1-19-27-9-6-20-13-31(46(33(20)43-27)12-4-2-3-5-21-16-41-17-24(37)32(21)36(49)42-19)34-44-28-14-23(26(39)15-30(28)47(34)22-7-8-22)35(48)45-29-18-40-11-10-25(29)38/h6,9,13-17,19,22,25,29,40H,2-5,7-8,10-12,18H2,1H3,(H,42,49)(H,45,48)/t19-,25+,29+/m1/s1.
What are the key properties of 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?
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 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)-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 is sourced from PubChem (CID 171462621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).