4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C30H23F4N9O2 — CID 117078066

IUPAC4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(-c6cn[nH]c6C)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22FN9.C2HF3O2/c1-17-3-4-19(14-31-17)27-32-16-38(37-27)24-7-5-23(6-8-24)34-28-30-10-9-26(35-28)21-11-20(12-22(29)13-21)25-15-33-36-18(25)2;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,33,36)(H,30,34,35);(H,6,7)
InChIKeyWMORDTZIZVIOBU-UHFFFAOYSA-N
MW617.57 g/mol
LogP6.31
Rot. Bonds6

About 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117078066) has the molecular formula C30H23F4N9O2 and a molecular weight of 617.57 g/mol. Its IUPAC name is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117078066
Molecular FormulaC30H23F4N9O2
Molecular Weight617.57 g/mol
Exact Mass617.19
IUPAC Name4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(-c6cn[nH]c6C)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H22FN9.C2HF3O2/c1-17-3-4-19(14-31-17)27-32-16-38(37-27)24-7-5-23(6-8-24)34-28-30-10-9-26(35-28)21-11-20(12-22(29)13-21)25-15-33-36-18(25)2;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,33,36)(H,30,34,35);(H,6,7)
InChIKeyWMORDTZIZVIOBU-UHFFFAOYSA-N
XLogP6.31
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536359
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(4-pyrrolidin-1-ylbutylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536360
1-[2-Fluoro-4-[1-methyl-6-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44536400
N-(4-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)phenyl)-4-(4-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl)pyridin-2-amine
CID 54580647
N-(4-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)phenyl)-4-(1-methyl-4-(pyridin-3-yl)-1H-pyrazol-3-yl)pyridin-2-amine
CID 54584596
5-fluoro-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-(6-methylpyridin-3-yl)-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54586476
N-(4-(3-(6-methylpyridin-3-yl)-1H-1,2,4-triazol-1-yl)phenyl)-7-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 54587176
4-[5-Amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
CID 91800516
4-(5-Amino-3-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;octakis(2,2,2-trifluoroacetic acid)
CID 91800584
3-[[1-Methyl-3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid
CID 137662081
4-(5-Amino-3-methyl-4-phenylpyrazol-1-yl)-6-pyridin-2-yl-1,3,5-triazin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 91800582
5-Methyl-3-phenyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 42640810

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117078066) is 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(-c6cn[nH]c6C)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WMORDTZIZVIOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9.C2HF3O2/c1-17-3-4-19(14-31-17)27-32-16-38(37-27)24-7-5-23(6-8-24)34-28-30-10-9-26(35-28)21-11-20(12-22(29)13-21)25-15-33-36-18(25)2;3-2(4,5)1(6)7/h3-16H,1-2H3,(H,33,36)(H,30,34,35);(H,6,7).
What are the key properties of 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 617.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117078066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).