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

C28H28F3N5O3 — CID 166524594

IUPACmethyl 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
SMILESCOC(=O)c1cc2nc(-c3cc4ccc5nc4n3CCCCC[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C(F)F)c2cc1F
InChIInChI=1S/C28H28F3N5O3/c1-14-20-8-7-16-11-23(35(24(16)33-20)9-5-3-4-6-15-10-17(15)26(37)32-14)25-34-21-12-18(27(38)39-2)19(29)13-22(21)36(25)28(30)31/h7-8,11-15,17,28H,3-6,9-10H2,1-2H3,(H,32,37)/t14-,15-,17-/m1/s1
InChIKeyJQSYXOOISZSWTF-BFYDXBDKSA-N
MW539.56 g/mol
LogP5.76
Rot. Bonds3

About 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

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 (PubChem CID 166524594) has the molecular formula C28H28F3N5O3 and a molecular weight of 539.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID166524594
Molecular FormulaC28H28F3N5O3
Molecular Weight539.56 g/mol
Exact Mass539.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc2nc(-c3cc4ccc5nc4n3CCCCC[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C(F)F)c2cc1F
InChIInChI=1S/C28H28F3N5O3/c1-14-20-8-7-16-11-23(35(24(16)33-20)9-5-3-4-6-15-10-17(15)26(37)32-14)25-34-21-12-18(27(38)39-2)19(29)13-22(21)36(25)28(30)31/h7-8,11-15,17,28H,3-6,9-10H2,1-2H3,(H,32,37)/t14-,15-,17-/m1/s1
InChIKeyJQSYXOOISZSWTF-BFYDXBDKSA-N
XLogP5.76
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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
(2R,5R,7R)-14-[5-[(3S,4R)-3-amino-4-methoxypiperidine-1-carbonyl]-7-fluoro-1-methylbenzimidazol-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 171462468
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
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
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
(2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462654
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
(2R,5R,7S)-14-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-6,6-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
CID 171462027

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc2nc(-c3cc4ccc5nc4n3CCCCC[C@@H]3C[C@H]3C(=O)N[C@@H]5C)n(C(F)F)c2cc1F.
What is the InChIKey of 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?
The InChIKey is JQSYXOOISZSWTF-BFYDXBDKSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c1-14-20-8-7-16-11-23(35(24(16)33-20)9-5-3-4-6-15-10-17(15)26(37)32-14)25-34-21-12-18(27(38)39-2)19(29)13-22(21)36(25)28(30)31/h7-8,11-15,17,28H,3-6,9-10H2,1-2H3,(H,32,37)/t14-,15-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166524594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).