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

C37H34F3N9O2 — CID 11643308

IUPACN-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
SMILESCN(c1ccccn1)c1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33N9.C2HF3O2/c1-43(31-12-6-8-20-37-31)35-38-23-29(26-9-3-2-4-10-26)32(39-35)27-15-13-25(14-16-27)24-44-21-17-28(18-22-44)33-40-34(42-41-33)30-11-5-7-19-36-30;3-2(4,5)1(6)7/h2-16,19-20,23,28H,17-18,21-22,24H2,1H3,(H,40,41,42);(H,6,7)
InChIKeyPCPUEETZGKIPKE-UHFFFAOYSA-N
MW693.73 g/mol
LogP7.17
Rot. Bonds8

About 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

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 (PubChem CID 11643308) has the molecular formula C37H34F3N9O2 and a molecular weight of 693.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID11643308
Molecular FormulaC37H34F3N9O2
Molecular Weight693.73 g/mol
Exact Mass693.28
IUPAC NameN-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
SMILESCN(c1ccccn1)c1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C35H33N9.C2HF3O2/c1-43(31-12-6-8-20-37-31)35-38-23-29(26-9-3-2-4-10-26)32(39-35)27-15-13-25(14-16-27)24-44-21-17-28(18-22-44)33-40-34(42-41-33)30-11-5-7-19-36-30;3-2(4,5)1(6)7/h2-16,19-20,23,28H,17-18,21-22,24H2,1H3,(H,40,41,42);(H,6,7)
InChIKeyPCPUEETZGKIPKE-UHFFFAOYSA-N
XLogP7.17
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
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
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
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
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-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine
CID 25175139
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccccn1)c1ncc(-c2ccccc2)c(-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PCPUEETZGKIPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N9.C2HF3O2/c1-43(31-12-6-8-20-37-31)35-38-23-29(26-9-3-2-4-10-26)32(39-35)27-15-13-25(14-16-27)24-44-21-17-28(18-22-44)33-40-34(42-41-33)30-11-5-7-19-36-30;3-2(4,5)1(6)7/h2-16,19-20,23,28H,17-18,21-22,24H2,1H3,(H,40,41,42);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 693.73 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11643308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).