N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide

C29H30ClF2N9O4 — CID 177331189

IUPACN-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)N[C@@H]2CC[C@H]2OCc2cc(N)c3nc(C(F)F)nn3c2)c(OC)c1
InChIInChI=1S/C29H30ClF2N9O4/c1-39(12-16-4-5-17(43-2)9-22(16)44-3)20-10-23(30)36-28-24(20)34-14-40(28)29(42)35-19-6-7-21(19)45-13-15-8-18(33)27-37-26(25(31)32)38-41(27)11-15/h4-5,8-11,14,19,21,25H,6-7,12-13,33H2,1-3H3,(H,35,42)/t19-,21-/m1/s1
InChIKeyPULVFTKGWWYEPZ-TZIWHRDSSA-N
MW642.07 g/mol
LogP4.61
Rot. Bonds10

About N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide

N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide (PubChem CID 177331189) has the molecular formula C29H30ClF2N9O4 and a molecular weight of 642.07 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
PubChem CID177331189
Molecular FormulaC29H30ClF2N9O4
Molecular Weight642.07 g/mol
Exact Mass641.21
IUPAC NameN-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)N[C@@H]2CC[C@H]2OCc2cc(N)c3nc(C(F)F)nn3c2)c(OC)c1
InChIInChI=1S/C29H30ClF2N9O4/c1-39(12-16-4-5-17(43-2)9-22(16)44-3)20-10-23(30)36-28-24(20)34-14-40(28)29(42)35-19-6-7-21(19)45-13-15-8-18(33)27-37-26(25(31)32)38-41(27)11-15/h4-5,8-11,14,19,21,25H,6-7,12-13,33H2,1-3H3,(H,35,42)/t19-,21-/m1/s1
InChIKeyPULVFTKGWWYEPZ-TZIWHRDSSA-N
XLogP4.61
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.07
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(1R,2R)-2-[(4-amino-5-ethoxy-2-pyridinyl)methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide
CID 177332473
5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide;3-(cyclobutyloxymethyl)-5-(2-methoxyphenyl)aniline
CID 177332377
N-[(1R,2R)-2-[(3-amino-5-morpholin-4-ylphenyl)methoxy]cyclobutyl]-5-chloro-9-[(4-methoxyphenyl)methyl]-7,8-dihydro-6H-imidazo[4,5-h][1,6]naphthyridine-3-carboxamide
CID 178083265
phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate
CID 177331585
[2-amino-4-[[1-(5-fluoropyrimidin-2-yl)-2-(methylamino)propoxy]methyl]phenoxy]methanetriol;5-chloro-7-[(2,4-dimethoxyphenyl)methyl-(trihydroxymethyl)amino]imidazo[4,5-b]pyridine-3-carbaldehyde
CID 177331501
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
10-cyclopropyl-18-[(2,4-dimethoxyphenyl)methyl-methylamino]-9-oxa-2,12,14,16,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),15,17(21),18-heptaen-13-one
CID 177331378
2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
CID 177331843
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
methyl (10R,13R)-20-[(2,4-dimethoxyphenyl)methyl-methylamino]-15-oxo-9-oxa-2,4,14,16,18,22-hexazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3(24),4,6,17,19(23),20-heptaene-5-carboxylate
CID 177331217
5-chloro-7-[(4-methoxyphenyl)methyl-methylamino]-N-methyl-2-oxo-1H-imidazo[4,5-b]pyridine-3-carboxamide;2-(cyclobutyloxymethyl)-5-methoxypyridin-4-amine
CID 177331958
(4S)-1-[7-[(2,4-dimethoxyphenyl)methyl-methylamino]-5-methylimidazo[4,5-b]pyridin-3-yl]-4-methyl-5-[[3-nitro-5-[(6S)-2,2,6-trimethylmorpholin-4-yl]phenyl]methoxy]pentan-1-one
CID 177330927

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide (CID 177331189) is N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide is COc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)N[C@@H]2CC[C@H]2OCc2cc(N)c3nc(C(F)F)nn3c2)c(OC)c1.
What is the InChIKey of N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide?
The InChIKey is PULVFTKGWWYEPZ-TZIWHRDSSA-N. The full InChI is InChI=1S/C29H30ClF2N9O4/c1-39(12-16-4-5-17(43-2)9-22(16)44-3)20-10-23(30)36-28-24(20)34-14-40(28)29(42)35-19-6-7-21(19)45-13-15-8-18(33)27-37-26(25(31)32)38-41(27)11-15/h4-5,8-11,14,19,21,25H,6-7,12-13,33H2,1-3H3,(H,35,42)/t19-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide?
N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide has a molecular weight of 642.07 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[8-amino-2-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]cyclobutyl]-5-chloro-7-[(2,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxamide is sourced from PubChem (CID 177331189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).