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

C31H25F7N8O3 — CID 117077975

IUPAC5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc(F)c(-c5cc(N6CCOCC6)cc(C(F)(F)F)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F4N8O.C2HF3O2/c1-18-2-3-19(15-34-18)27-36-17-41(39-27)23-6-4-22(5-7-23)37-28-35-16-25(30)26(38-28)20-12-21(29(31,32)33)14-24(13-20)40-8-10-42-11-9-40;3-2(4,5)1(6)7/h2-7,12-17H,8-11H2,1H3,(H,35,37,38);(H,6,7)
InChIKeyOKNNMULACUIPGE-UHFFFAOYSA-N
MW690.58 g/mol
LogP6.47
Rot. Bonds6

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

5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117077975) has the molecular formula C31H25F7N8O3 and a molecular weight of 690.58 g/mol. Its IUPAC name is 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117077975
Molecular FormulaC31H25F7N8O3
Molecular Weight690.58 g/mol
Exact Mass690.19
IUPAC Name5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc(F)c(-c5cc(N6CCOCC6)cc(C(F)(F)F)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H24F4N8O.C2HF3O2/c1-18-2-3-19(15-34-18)27-36-17-41(39-27)23-6-4-22(5-7-23)37-28-35-16-25(30)26(38-28)20-12-21(29(31,32)33)14-24(13-20)40-8-10-42-11-9-40;3-2(4,5)1(6)7/h2-7,12-17H,8-11H2,1H3,(H,35,37,38);(H,6,7)
InChIKeyOKNNMULACUIPGE-UHFFFAOYSA-N
XLogP6.47
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117077975) is 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2ncn(-c3ccc(Nc4ncc(F)c(-c5cc(N6CCOCC6)cc(C(F)(F)F)c5)n4)cc3)n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OKNNMULACUIPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N8O.C2HF3O2/c1-18-2-3-19(15-34-18)27-36-17-41(39-27)23-6-4-22(5-7-23)37-28-35-16-25(30)26(38-28)20-12-21(29(31,32)33)14-24(13-20)40-8-10-42-11-9-40;3-2(4,5)1(6)7/h2-7,12-17H,8-11H2,1H3,(H,35,37,38);(H,6,7).
What are the key properties of 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 690.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-4-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).