(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C24H24F4N8O3 — CID 177157651

IUPAC(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccc(N4CC[C@](O)(C(F)(F)F)C4)nc3)nn2C)ccc1-c1cn(CO)nc1F
InChIInChI=1S/C24H24F4N8O3/c1-34-22(30-15-4-5-16(18(9-15)39-2)17-11-36(13-37)32-20(17)25)31-21(33-34)14-3-6-19(29-10-14)35-8-7-23(38,12-35)24(26,27)28/h3-6,9-11,37-38H,7-8,12-13H2,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyOPICPDVPPBDKBA-HSZRJFAPSA-N
MW548.50 g/mol
LogP3.09
Rot. Bonds7

About (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 177157651) has the molecular formula C24H24F4N8O3 and a molecular weight of 548.50 g/mol. Its IUPAC name is (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID177157651
Molecular FormulaC24H24F4N8O3
Molecular Weight548.50 g/mol
Exact Mass548.19
IUPAC Name(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCOc1cc(Nc2nc(-c3ccc(N4CC[C@](O)(C(F)(F)F)C4)nc3)nn2C)ccc1-c1cn(CO)nc1F
InChIInChI=1S/C24H24F4N8O3/c1-34-22(30-15-4-5-16(18(9-15)39-2)17-11-36(13-37)32-20(17)25)31-21(33-34)14-3-6-19(29-10-14)35-8-7-23(38,12-35)24(26,27)28/h3-6,9-11,37-38H,7-8,12-13H2,1-2H3,(H,30,31,33)/t23-/m1/s1
InChIKeyOPICPDVPPBDKBA-HSZRJFAPSA-N
XLogP3.09
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 177157651) is (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol is COc1cc(Nc2nc(-c3ccc(N4CC[C@](O)(C(F)(F)F)C4)nc3)nn2C)ccc1-c1cn(CO)nc1F.
What is the InChIKey of (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is OPICPDVPPBDKBA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H24F4N8O3/c1-34-22(30-15-4-5-16(18(9-15)39-2)17-11-36(13-37)32-20(17)25)31-21(33-34)14-3-6-19(29-10-14)35-8-7-23(38,12-35)24(26,27)28/h3-6,9-11,37-38H,7-8,12-13H2,1-2H3,(H,30,31,33)/t23-/m1/s1.
What are the key properties of (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 548.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-[5-[4-[3-fluoro-1-(hydroxymethyl)pyrazol-4-yl]-3-methoxyanilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 177157651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).