N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane

C32H31ClF2N6O3 — CID 145388830

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane
SMILESCC.COc1ccc(CNc2ccc(-c3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cnc3-c3ccnn3C)cn2)cc1
InChIInChI=1S/C30H25ClF2N6O3.C2H6/c1-39-26(13-14-37-39)28-25(20-5-12-27(35-17-20)34-16-19-3-8-23(41-2)9-4-19)15-21(18-36-28)29(40)38-22-6-10-24(11-7-22)42-30(31,32)33;1-2/h3-15,17-18H,16H2,1-2H3,(H,34,35)(H,38,40);1-2H3
InChIKeyABNSVWBYCVHUDD-UHFFFAOYSA-N
MW621.09 g/mol
LogP7.61
Rot. Bonds10

About N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane

N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane (PubChem CID 145388830) has the molecular formula C32H31ClF2N6O3 and a molecular weight of 621.09 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane
PubChem CID145388830
Molecular FormulaC32H31ClF2N6O3
Molecular Weight621.09 g/mol
Exact Mass620.21
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane
SMILESCC.COc1ccc(CNc2ccc(-c3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cnc3-c3ccnn3C)cn2)cc1
InChIInChI=1S/C30H25ClF2N6O3.C2H6/c1-39-26(13-14-37-39)28-25(20-5-12-27(35-17-20)34-16-19-3-8-23(41-2)9-4-19)15-21(18-36-28)29(40)38-22-6-10-24(11-7-22)42-30(31,32)33;1-2/h3-15,17-18H,16H2,1-2H3,(H,34,35)(H,38,40);1-2H3
InChIKeyABNSVWBYCVHUDD-UHFFFAOYSA-N
XLogP7.61
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]benzamide
CID 113012431
N-[4-[chloro(difluoro)methoxy]phenyl]-7-[(4-methoxyphenyl)methylamino]-1-propan-2-ylbenzimidazole-5-carboxamide
CID 146458670
N-(3-methoxyphenyl)-6-[(4-methoxyphenyl)methylamino]pyridine-3-carboxamide
CID 109157277
N-[4-[chloro(difluoro)methoxy]phenyl]-6-methyl-5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 145388805
N-[4-[chloro(difluoro)methoxy]phenyl]-5,6-dimethylpyridine-3-carboxamide
CID 145388893
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-ethylpyridine-3-carboxamide
CID 123668156
N-[4-(1,1-difluoroethoxy)phenyl]-5-(6-fluoro-3-pyridinyl)-6-methylpyridine-3-carboxamide
CID 147580411
N-(4-acetamidophenyl)-2-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 109258158
6-[(4-methylphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109156003
N-(4-acetamidophenyl)-5-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109282564
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010
N-(4-acetylphenyl)-5-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxamide
CID 109282562

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane (CID 145388830) is N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane is CC.COc1ccc(CNc2ccc(-c3cc(C(=O)Nc4ccc(OC(F)(F)Cl)cc4)cnc3-c3ccnn3C)cn2)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane?
The InChIKey is ABNSVWBYCVHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N6O3.C2H6/c1-39-26(13-14-37-39)28-25(20-5-12-27(35-17-20)34-16-19-3-8-23(41-2)9-4-19)15-21(18-36-28)29(40)38-22-6-10-24(11-7-22)42-30(31,32)33;1-2/h3-15,17-18H,16H2,1-2H3,(H,34,35)(H,38,40);1-2H3.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane?
N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane has a molecular weight of 621.09 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-5-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 145388830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).