2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C28H27F2N5O3 — CID 134609586

IUPAC2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(-c2cn(C)nc2C)c(C2(O)COC2)c1
InChIInChI=1S/C28H27F2N5O3/c1-16-5-6-20(33-26(36)18-7-8-31-24(10-18)27(3,29)30)11-21(16)19-9-23(28(37)14-38-15-28)25(32-12-19)22-13-35(4)34-17(22)2/h5-13,37H,14-15H2,1-4H3,(H,33,36)
InChIKeyZEUQDQKEGCUMNL-UHFFFAOYSA-N
MW519.55 g/mol
LogP4.74
Rot. Bonds6

About 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609586) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609586
Molecular FormulaC28H27F2N5O3
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(-c2cn(C)nc2C)c(C2(O)COC2)c1
InChIInChI=1S/C28H27F2N5O3/c1-16-5-6-20(33-26(36)18-7-8-31-24(10-18)27(3,29)30)11-21(16)19-9-23(28(37)14-38-15-28)25(32-12-19)22-13-35(4)34-17(22)2/h5-13,37H,14-15H2,1-4H3,(H,33,36)
InChIKeyZEUQDQKEGCUMNL-UHFFFAOYSA-N
XLogP4.74
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-bromo-2-phenylmethoxy-3-pyridinyl)oxetan-3-ol;3,5-dibromo-2-phenylmethoxypyridine;2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-oxo-1H-pyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide;2-(1,1-difluoroethyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-phenylmethoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide;[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(3-hydroxyoxetan-3-yl)-2-pyridinyl] trifluoromethanesulfonate;2,3,5-tribromopyridine
CID 159730980
2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609474
3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methyl-N-[2-(trifluoromethyl)-4-pyridinyl]benzamide
CID 118948654
2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609615
2-(2-fluoropropan-2-yl)-N-[4-methyl-3-[1-methyl-5-(oxetan-3-yl)-6-oxo-3-pyridinyl]phenyl]pyridine-4-carboxamide
CID 134609630
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609529
N-[3-[(4aS,6R)-5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 156758414
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 129271616
N-[3-[(4aR,5R)-5-amino-5-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271591
3-[5-[5-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-methylphenyl]-2-ethoxy-3-pyridinyl]oxetan-3-ol
CID 138615648

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609586) is 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cnc(-c2cn(C)nc2C)c(C2(O)COC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is ZEUQDQKEGCUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-16-5-6-20(33-26(36)18-7-8-31-24(10-18)27(3,29)30)11-21(16)19-9-23(28(37)14-38-15-28)25(32-12-19)22-13-35(4)34-17(22)2/h5-13,37H,14-15H2,1-4H3,(H,33,36).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).