N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide

C27H23FN6O — CID 77457096

IUPACN-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H23FN6O/c1-17(19-8-10-23(28)11-9-19)33-27(35)24-3-2-12-29-26(24)30-14-18-4-6-20(7-5-18)21-13-22-16-32-34-25(22)31-15-21/h2-13,15-17H,14H2,1H3,(H,29,30)(H,33,35)(H,31,32,34)
InChIKeyNPWNXYHROMCRCX-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.26
Rot. Bonds7

About N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide

N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide (PubChem CID 77457096) has the molecular formula C27H23FN6O and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
PubChem CID77457096
Molecular FormulaC27H23FN6O
Molecular Weight466.52 g/mol
Exact Mass466.19
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
SMILESCC(NC(=O)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1
InChIInChI=1S/C27H23FN6O/c1-17(19-8-10-23(28)11-9-19)33-27(35)24-3-2-12-29-26(24)30-14-18-4-6-20(7-5-18)21-13-22-16-32-34-25(22)31-15-21/h2-13,15-17H,14H2,1H3,(H,29,30)(H,33,35)(H,31,32,34)
InChIKeyNPWNXYHROMCRCX-UHFFFAOYSA-N
XLogP5.26
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyano-N-[1-(4-fluorophenyl)ethyl]-3-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyrazine-2-carboxamide
CID 77458574
3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
CID 122695253
2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 88852211
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 94338730
2-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 38915865
5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide
CID 138528381
2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
CID 67086567
2-chloro-N-[1-(4-ethylphenyl)ethyl]pyridine-3-carboxamide
CID 17326874
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
5-cyano-2-[[4-[5-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 77223682
2-methyl-N-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]-1,8-naphthyridine-3-carboxamide;2-methyl-N-[(1R)-1-(4-pyridin-3-ylphenyl)ethyl]-1,8-naphthyridine-3-carboxamide
CID 158029565
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55761876

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide (CID 77457096) is N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide is CC(NC(=O)c1cccnc1NCc1ccc(-c2cnc3[nH]ncc3c2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
The InChIKey is NPWNXYHROMCRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O/c1-17(19-8-10-23(28)11-9-19)33-27(35)24-3-2-12-29-26(24)30-14-18-4-6-20(7-5-18)21-13-22-16-32-34-25(22)31-15-21/h2-13,15-17H,14H2,1H3,(H,29,30)(H,33,35)(H,31,32,34).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 77457096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).