1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone

C24H24ClFN8O — CID 91151836

IUPAC1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc(C)c4-c4cccc(Cl)c4F)c3)cn2)CC1
InChIInChI=1S/C24H24ClFN8O/c1-14-23(19-4-3-5-20(25)22(19)26)34(31-30-14)21-10-16(11-28-24(21)27)17-12-29-33(13-17)18-6-8-32(9-7-18)15(2)35/h3-5,10-13,18H,6-9H2,1-2H3,(H2,27,28)
InChIKeyVFZWNNYQKUOJPV-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 91151836) has the molecular formula C24H24ClFN8O and a molecular weight of 494.96 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID91151836
Molecular FormulaC24H24ClFN8O
Molecular Weight494.96 g/mol
Exact Mass494.17
IUPAC Name1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc(C)c4-c4cccc(Cl)c4F)c3)cn2)CC1
InChIInChI=1S/C24H24ClFN8O/c1-14-23(19-4-3-5-20(25)22(19)26)34(31-30-14)21-10-16(11-28-24(21)27)17-12-29-33(13-17)18-6-8-32(9-7-18)15(2)35/h3-5,10-13,18H,6-9H2,1-2H3,(H2,27,28)
InChIKeyVFZWNNYQKUOJPV-UHFFFAOYSA-N
XLogP4.06
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

ML300-based SC inhibitor 40
CID 156027236
7-[(3-Chlorophenyl)methyl]-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
CID 129116708
2-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 122177113
2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
CID 54670129
2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetamide
CID 54670130
7-[[2-(5-chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]-N-methylpyrazolo[4,3-b]pyridine-1-carboxamide
CID 54670226
1-[4-[3-[4-Amino-5-(2-propan-2-ylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
CID 130363327
CID 132209959
CID 132209959
1-[(3S,4R)-4-(3-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044859
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluorobenzamide
CID 118045975
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696863
US10214537, Example 683
CID 130362940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 91151836) is 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc(C)c4-c4cccc(Cl)c4F)c3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is VFZWNNYQKUOJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN8O/c1-14-23(19-4-3-5-20(25)22(19)26)34(31-30-14)21-10-16(11-28-24(21)27)17-12-29-33(13-17)18-6-8-32(9-7-18)15(2)35/h3-5,10-13,18H,6-9H2,1-2H3,(H2,27,28).
What are the key properties of 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 494.96 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-[5-(3-chloro-2-fluorophenyl)-4-methyltriazol-1-yl]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91151836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).