1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C23H22F3N9O — CID 177157274

IUPAC1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCn1nc(-c2ccc(N3CCC(O)(C(F)(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H22F3N9O/c1-34-21(30-16-5-2-14(3-6-16)17-8-10-28-20(27)31-17)32-19(33-34)15-4-7-18(29-12-15)35-11-9-22(36,13-35)23(24,25)26/h2-8,10,12,36H,9,11,13H2,1H3,(H2,27,28,31)(H,30,32,33)
InChIKeyRUSYJPUKTAOAKK-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.16
Rot. Bonds5

About 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol

1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 177157274) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 g/mol. Its IUPAC name is 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID177157274
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCn1nc(-c2ccc(N3CCC(O)(C(F)(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
InChIInChI=1S/C23H22F3N9O/c1-34-21(30-16-5-2-14(3-6-16)17-8-10-28-20(27)31-17)32-19(33-34)15-4-7-18(29-12-15)35-11-9-22(36,13-35)23(24,25)26/h2-8,10,12,36H,9,11,13H2,1H3,(H2,27,28,31)(H,30,32,33)
InChIKeyRUSYJPUKTAOAKK-UHFFFAOYSA-N
XLogP3.16
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 177157274) is 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol is Cn1nc(-c2ccc(N3CCC(O)(C(F)(F)F)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1.
What is the InChIKey of 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is RUSYJPUKTAOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O/c1-34-21(30-16-5-2-14(3-6-16)17-8-10-28-20(27)31-17)32-19(33-34)15-4-7-18(29-12-15)35-11-9-22(36,13-35)23(24,25)26/h2-8,10,12,36H,9,11,13H2,1H3,(H2,27,28,31)(H,30,32,33).
What are the key properties of 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 497.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[4-(2-aminopyrimidin-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 177157274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).