6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide

C27H29FN8O2 — CID 158206306

IUPAC6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide
SMILESC[C@H](Nc1nc(Nc2cncc(-c3ccccc3)c2)c(C(N)=O)cc1F)[C@@H](C)N.NC(=O)c1cccnc1
InChIInChI=1S/C21H23FN6O.C6H6N2O/c1-12(23)13(2)26-21-18(22)9-17(19(24)29)20(28-21)27-16-8-15(10-25-11-16)14-6-4-3-5-7-14;7-6(9)5-2-1-3-8-4-5/h3-13H,23H2,1-2H3,(H2,24,29)(H2,26,27,28);1-4H,(H2,7,9)/t12-,13+;/m1./s1
InChIKeyGBNPCCFPLVFCTO-KZCZEQIWSA-N
MW516.58 g/mol
LogP3.45
Rot. Bonds8

About 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide

6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide (PubChem CID 158206306) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide
PubChem CID158206306
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide
SMILESC[C@H](Nc1nc(Nc2cncc(-c3ccccc3)c2)c(C(N)=O)cc1F)[C@@H](C)N.NC(=O)c1cccnc1
InChIInChI=1S/C21H23FN6O.C6H6N2O/c1-12(23)13(2)26-21-18(22)9-17(19(24)29)20(28-21)27-16-8-15(10-25-11-16)14-6-4-3-5-7-14;7-6(9)5-2-1-3-8-4-5/h3-13H,23H2,1-2H3,(H2,24,29)(H2,26,27,28);1-4H,(H2,7,9)/t12-,13+;/m1./s1
InChIKeyGBNPCCFPLVFCTO-KZCZEQIWSA-N
XLogP3.45
TPSA174.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-aminobutan-2-ylamino)-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 135305661
6-(3-aminobutan-2-ylamino)-5-fluoro-2-[(7-methoxyquinolin-3-yl)amino]pyridine-3-carboxamide
CID 135305703
6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67510408
6-(3-aminobutan-2-ylamino)-2-[(1-ethylindazol-5-yl)amino]-5-fluoropyridine-3-carboxamide
CID 135305750
6-[[(2R)-1-aminobutan-2-yl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509066
6-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 69284810
6-(3-carbamoylpentan-2-ylamino)-5-fluoro-2-[3-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 123699553
benzene;pyridine-3-carboxamide
CID 66766032
6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide
CID 68612196
6-(2-aminopentan-3-ylamino)-5-fluoro-2-[[6-methoxy-5-(triazol-2-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 135305755
6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
CID 67514681
6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-(1,2-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 68624943

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide?
The IUPAC name of 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide (CID 158206306) is 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide?
The canonical SMILES for 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide is C[C@H](Nc1nc(Nc2cncc(-c3ccccc3)c2)c(C(N)=O)cc1F)[C@@H](C)N.NC(=O)c1cccnc1.
What is the InChIKey of 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide?
The InChIKey is GBNPCCFPLVFCTO-KZCZEQIWSA-N. The full InChI is InChI=1S/C21H23FN6O.C6H6N2O/c1-12(23)13(2)26-21-18(22)9-17(19(24)29)20(28-21)27-16-8-15(10-25-11-16)14-6-4-3-5-7-14;7-6(9)5-2-1-3-8-4-5/h3-13H,23H2,1-2H3,(H2,24,29)(H2,26,27,28);1-4H,(H2,7,9)/t12-,13+;/m1./s1.
What are the key properties of 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide?
6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 3.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,3R)-3-aminobutan-2-yl]amino]-5-fluoro-2-[(5-phenyl-3-pyridinyl)amino]pyridine-3-carboxamide;pyridine-3-carboxamide is sourced from PubChem (CID 158206306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).