N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane

C77H98Cl3N15O8 — CID 161177092

IUPACN-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
SMILESC.C.C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C)cc(Cl)c32)C1.C=COC=O.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCNC1
InChIInChI=1S/C26H32ClN5O3.C24H26ClN5O2.C21H24ClN5O.C3H4O2.3CH4/c1-16-12-20(27)22-21(13-16)29-24(30-23(33)18-9-10-28-17(2)14-18)32(22)19-8-6-7-11-31(15-19)25(34)35-26(3,4)5;1-4-21(31)29-10-6-5-7-18(14-29)30-22-19(25)11-15(2)12-20(22)27-24(30)28-23(32)17-8-9-26-16(3)13-17;1-13-9-17(22)19-18(10-13)25-21(27(19)16-5-3-4-7-23-12-16)26-20(28)15-6-8-24-14(2)11-15;1-2-5-3-4;;;/h9-10,12-14,19H,6-8,11,15H2,1-5H3,(H,29,30,33);4,8-9,11-13,18H,1,5-7,10,14H2,2-3H3,(H,27,28,32);6,8-11,16,23H,3-5,7,12H2,1-2H3,(H,25,26,28);2-3H,1H2;3*1H4/t19-;18-;16-;;;;/m111..../s1
InChIKeyURYNWRFLGSNVEA-MIGCTTIDSA-N
MW1468.09 g/mol
LogP17.09
Rot. Bonds12

About N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane

N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane (PubChem CID 161177092) has the molecular formula C77H98Cl3N15O8 and a molecular weight of 1468.09 g/mol. Its IUPAC name is N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane.

Molecular Properties

Compound NameN-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
PubChem CID161177092
Molecular FormulaC77H98Cl3N15O8
Molecular Weight1468.09 g/mol
Exact Mass1465.68
IUPAC NameN-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane
SMILESC.C.C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C)cc(Cl)c32)C1.C=COC=O.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCNC1
InChIInChI=1S/C26H32ClN5O3.C24H26ClN5O2.C21H24ClN5O.C3H4O2.3CH4/c1-16-12-20(27)22-21(13-16)29-24(30-23(33)18-9-10-28-17(2)14-18)32(22)19-8-6-7-11-31(15-19)25(34)35-26(3,4)5;1-4-21(31)29-10-6-5-7-18(14-29)30-22-19(25)11-15(2)12-20(22)27-24(30)28-23(32)17-8-9-26-16(3)13-17;1-13-9-17(22)19-18(10-13)25-21(27(19)16-5-3-4-7-23-12-16)26-20(28)15-6-8-24-14(2)11-15;1-2-5-3-4;;;/h9-10,12-14,19H,6-8,11,15H2,1-5H3,(H,29,30,33);4,8-9,11-13,18H,1,5-7,10,14H2,2-3H3,(H,27,28,32);6,8-11,16,23H,3-5,7,12H2,1-2H3,(H,25,26,28);2-3H,1H2;3*1H4/t19-;18-;16-;;;;/m111..../s1
InChIKeyURYNWRFLGSNVEA-MIGCTTIDSA-N
XLogP17.09
TPSA267.61 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.09
LogP ≤ 517.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane?
The IUPAC name of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane (CID 161177092) is N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane.
What is the SMILES notation for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane?
The canonical SMILES for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane is C.C.C.C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(C)cc(Cl)c32)C1.C=COC=O.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.Cc1cc(Cl)c2c(c1)nc(NC(=O)c1ccnc(C)c1)n2[C@@H]1CCCCNC1.
What is the InChIKey of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane?
The InChIKey is URYNWRFLGSNVEA-MIGCTTIDSA-N. The full InChI is InChI=1S/C26H32ClN5O3.C24H26ClN5O2.C21H24ClN5O.C3H4O2.3CH4/c1-16-12-20(27)22-21(13-16)29-24(30-23(33)18-9-10-28-17(2)14-18)32(22)19-8-6-7-11-31(15-19)25(34)35-26(3,4)5;1-4-21(31)29-10-6-5-7-18(14-29)30-22-19(25)11-15(2)12-20(22)27-24(30)28-23(32)17-8-9-26-16(3)13-17;1-13-9-17(22)19-18(10-13)25-21(27(19)16-5-3-4-7-23-12-16)26-20(28)15-6-8-24-14(2)11-15;1-2-5-3-4;;;/h9-10,12-14,19H,6-8,11,15H2,1-5H3,(H,29,30,33);4,8-9,11-13,18H,1,5-7,10,14H2,2-3H3,(H,27,28,32);6,8-11,16,23H,3-5,7,12H2,1-2H3,(H,25,26,28);2-3H,1H2;3*1H4/t19-;18-;16-;;;;/m111..../s1.
What are the key properties of N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane?
N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane has a molecular weight of 1468.09 g/mol, XLogP of 17.09, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3R)-azepan-3-yl]-7-chloro-5-methylbenzimidazol-2-yl]-2-methylpyridine-4-carboxamide;tert-butyl (3R)-3-[7-chloro-5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzimidazol-1-yl]azepane-1-carboxylate;N-[7-chloro-5-methyl-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide;ethenyl formate;methane is sourced from PubChem (CID 161177092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).