N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

C25H27FN10O — CID 138961826

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(-c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1
InChIInChI=1S/C25H27FN10O/c1-14-8-21(32-22-9-15(2)34-35-22)33-24(30-14)18-4-6-20(27-11-18)25(37)31-16(3)17-5-7-23(28-10-17)36-13-19(26)12-29-36/h4-8,10-13,15-16,22,34-35H,9H2,1-3H3,(H,31,37)(H,30,32,33)/t15?,16-,22?/m0/s1
InChIKeyZEOBRMNWNAERJY-BXFSZVDSSA-N
MW502.56 g/mol
LogP2.68
Rot. Bonds7

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 138961826) has the molecular formula C25H27FN10O and a molecular weight of 502.56 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID138961826
Molecular FormulaC25H27FN10O
Molecular Weight502.56 g/mol
Exact Mass502.24
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc(-c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1
InChIInChI=1S/C25H27FN10O/c1-14-8-21(32-22-9-15(2)34-35-22)33-24(30-14)18-4-6-20(27-11-18)25(37)31-16(3)17-5-7-23(28-10-17)36-13-19(26)12-29-36/h4-8,10-13,15-16,22,34-35H,9H2,1-3H3,(H,31,37)(H,30,32,33)/t15?,16-,22?/m0/s1
InChIKeyZEOBRMNWNAERJY-BXFSZVDSSA-N
XLogP2.68
TPSA134.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

Itacitinib
CID 53380437
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-{(2S)-1-[(6-fluoropyridin-3-yl)carbonyl]pyrrolidin-2-yl}pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 25101485
N-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}methyl)-6-fluoropyridine-3-carboxamide
CID 49865038
6-methyl-N-(1-pyridin-4-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328248
6-methyl-N-(1-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330916
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377960
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775398
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(6-fluoropyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67775852
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(2-fluoro-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776659
Jqez5
CID 121322599
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide (CID 138961826) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is Cc1cc(NC2CC(C)NN2)nc(-c2ccc(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)nc2)n1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is ZEOBRMNWNAERJY-BXFSZVDSSA-N. The full InChI is InChI=1S/C25H27FN10O/c1-14-8-21(32-22-9-15(2)34-35-22)33-24(30-14)18-4-6-20(27-11-18)25(37)31-16(3)17-5-7-23(28-10-17)36-13-19(26)12-29-36/h4-8,10-13,15-16,22,34-35H,9H2,1-3H3,(H,31,37)(H,30,32,33)/t15?,16-,22?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 502.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 138961826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).