4-[3-fluoro-5-(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

C29H21F4N9O2 — CID 117078068

IUPAC4-[3-fluoro-5-(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]c6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H20FN9.C2HF3O2/c1-17-2-3-18(13-30-17)26-31-16-37(36-26)24-6-4-23(5-7-24)34-27-29-9-8-25(35-27)20-10-19(11-22(28)12-20)21-14-32-33-15-21;3-2(4,5)1(6)7/h2-16H,1H3,(H,32,33)(H,29,34,35);(H,6,7)
InChIKeyJNPSOSYDBQHZBE-UHFFFAOYSA-N
MW603.54 g/mol
LogP6.00
Rot. Bonds6

About 4-[3-fluoro-5-(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-(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 117078068) has the molecular formula C29H21F4N9O2 and a molecular weight of 603.54 g/mol. Its IUPAC name is 4-[3-fluoro-5-(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-(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 CID117078068
Molecular FormulaC29H21F4N9O2
Molecular Weight603.54 g/mol
Exact Mass603.18
IUPAC Name4-[3-fluoro-5-(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]c6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H20FN9.C2HF3O2/c1-17-2-3-18(13-30-17)26-31-16-37(36-26)24-6-4-23(5-7-24)34-27-29-9-8-25(35-27)20-10-19(11-22(28)12-20)21-14-32-33-15-21;3-2(4,5)1(6)7/h2-16H,1H3,(H,32,33)(H,29,34,35);(H,6,7)
InChIKeyJNPSOSYDBQHZBE-UHFFFAOYSA-N
XLogP6.00
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-fluoro-5-(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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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(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-(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 117078068) is 4-[3-fluoro-5-(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-(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-(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]c6)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-fluoro-5-(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 JNPSOSYDBQHZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN9.C2HF3O2/c1-17-2-3-18(13-30-17)26-31-16-37(36-26)24-6-4-23(5-7-24)34-27-29-9-8-25(35-27)20-10-19(11-22(28)12-20)21-14-32-33-15-21;3-2(4,5)1(6)7/h2-16H,1H3,(H,32,33)(H,29,34,35);(H,6,7).
What are the key properties of 4-[3-fluoro-5-(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-(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 603.54 g/mol, XLogP of 6.00, 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-(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 117078068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).