4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane

C29H36N6O2 — CID 161269377

IUPAC4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
SMILESC.Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(C(=O)N[C@@H]4CCNC4)c3)ccc21
InChIInChI=1S/C28H32N6O2.CH4/c1-28(2,3)18-6-5-7-19(14-18)32-27-33-23-15-21(8-9-25(23)34(27)4)36-22-11-13-30-24(16-22)26(35)31-20-10-12-29-17-20;/h5-9,11,13-16,20,29H,10,12,17H2,1-4H3,(H,31,35)(H,32,33);1H4/t20-;/m1./s1
InChIKeyVDPMWDMYBXIRQC-VEIFNGETSA-N
MW500.65 g/mol
LogP5.53
Rot. Bonds6

About 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane

4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane (PubChem CID 161269377) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane.

Molecular Properties

Compound Name4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
PubChem CID161269377
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane
SMILESC.Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(C(=O)N[C@@H]4CCNC4)c3)ccc21
InChIInChI=1S/C28H32N6O2.CH4/c1-28(2,3)18-6-5-7-19(14-18)32-27-33-23-15-21(8-9-25(23)34(27)4)36-22-11-13-30-24(16-22)26(35)31-20-10-12-29-17-20;/h5-9,11,13-16,20,29H,10,12,17H2,1-4H3,(H,31,35)(H,32,33);1H4/t20-;/m1./s1
InChIKeyVDPMWDMYBXIRQC-VEIFNGETSA-N
XLogP5.53
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22041089
4-[2-(4-bromo-3-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 22040396
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
N-(1-methylpiperidin-4-yl)-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161392104
[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-3-piperidin-4-yl-2-pyridinyl]carbamic acid
CID 69292266
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
N-[3-(1-methylpiperidin-4-yl)propyl]-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 59434844
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]oxolane-3-carboxamide
CID 59789993

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane?
The IUPAC name of 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane (CID 161269377) is 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane.
What is the SMILES notation for 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane?
The canonical SMILES for 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane is C.Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(C(=O)N[C@@H]4CCNC4)c3)ccc21.
What is the InChIKey of 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane?
The InChIKey is VDPMWDMYBXIRQC-VEIFNGETSA-N. The full InChI is InChI=1S/C28H32N6O2.CH4/c1-28(2,3)18-6-5-7-19(14-18)32-27-33-23-15-21(8-9-25(23)34(27)4)36-22-11-13-30-24(16-22)26(35)31-20-10-12-29-17-20;/h5-9,11,13-16,20,29H,10,12,17H2,1-4H3,(H,31,35)(H,32,33);1H4/t20-;/m1./s1.
What are the key properties of 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane?
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane has a molecular weight of 500.65 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide;methane is sourced from PubChem (CID 161269377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).