2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C40H39F3N10O4 — CID 11621938

IUPAC2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H38N10O2.C2HF3O2/c49-25-33(50)47-18-20-48(21-19-47)38-40-23-30-22-31(27-6-2-1-3-7-27)34(41-35(30)43-38)28-11-9-26(10-12-28)24-46-16-13-29(14-17-46)36-42-37(45-44-36)32-8-4-5-15-39-32;3-2(4,5)1(6)7/h1-12,15,22-23,29,49H,13-14,16-21,24-25H2,(H,42,44,45);(H,6,7)
InChIKeyKDABBFSBLYIRRJ-UHFFFAOYSA-N
MW780.81 g/mol
LogP5.19
Rot. Bonds8

About 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 11621938) has the molecular formula C40H39F3N10O4 and a molecular weight of 780.81 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID11621938
Molecular FormulaC40H39F3N10O4
Molecular Weight780.81 g/mol
Exact Mass780.31
IUPAC Name2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H38N10O2.C2HF3O2/c49-25-33(50)47-18-20-48(21-19-47)38-40-23-30-22-31(27-6-2-1-3-7-27)34(41-35(30)43-38)28-11-9-26(10-12-28)24-46-16-13-29(14-17-46)36-42-37(45-44-36)32-8-4-5-15-39-32;3-2(4,5)1(6)7/h1-12,15,22-23,29,49H,13-14,16-21,24-25H2,(H,42,44,45);(H,6,7)
InChIKeyKDABBFSBLYIRRJ-UHFFFAOYSA-N
XLogP5.19
TPSA177.45 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.81
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(dimethylamino)-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 11636404
2-methyl-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
CID 168810806
N-methyl-5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 11643308
ethane;2-methoxy-6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine
CID 143208182
N',N'-dimethyl-N-[5-phenyl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propane-1,3-diamine;2,2,2-trifluoroacetic acid
CID 11542101
5-phenyl-2-(pyridin-2-ylmethyl)-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidine
CID 123855538
6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 25189614
5-phenyl-N-pyridin-2-yl-4-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 11513128
6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-2-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 67027927
3-phenyl-2-[4-[[3-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-6H-1,6-naphthyridin-5-one
CID 11663661
[3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine
CID 143370985
3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine
CID 25175139

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 11621938) is 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CO)N1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nc(-c7ccccn7)n[nH]6)CC5)cc4)nc3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KDABBFSBLYIRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N10O2.C2HF3O2/c49-25-33(50)47-18-20-48(21-19-47)38-40-23-30-22-31(27-6-2-1-3-7-27)34(41-35(30)43-38)28-11-9-26(10-12-28)24-46-16-13-29(14-17-46)36-42-37(45-44-36)32-8-4-5-15-39-32;3-2(4,5)1(6)7/h1-12,15,22-23,29,49H,13-14,16-21,24-25H2,(H,42,44,45);(H,6,7).
What are the key properties of 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 780.81 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11621938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).