(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol

C22H22F2N8O — CID 177157461

IUPAC(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol
SMILESC[C@@H]1CN(c2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5F)c(F)c4)n(C)n3)cn2)C[C@H]1O
InChIInChI=1S/C22H22F2N8O/c1-12-10-32(11-18(12)33)19-6-3-13(8-25-19)21-28-22(31(2)30-21)27-14-4-5-15(17(23)7-14)16-9-26-29-20(16)24/h3-9,12,18,33H,10-11H2,1-2H3,(H,26,29)(H,27,28,30)/t12-,18-/m1/s1
InChIKeyVMGMSBDHZFZTSK-KZULUSFZSA-N
MW452.47 g/mol
LogP3.11
Rot. Bonds5

About (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol

(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol (PubChem CID 177157461) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol
PubChem CID177157461
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol
SMILESC[C@@H]1CN(c2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5F)c(F)c4)n(C)n3)cn2)C[C@H]1O
InChIInChI=1S/C22H22F2N8O/c1-12-10-32(11-18(12)33)19-6-3-13(8-25-19)21-28-22(31(2)30-21)27-14-4-5-15(17(23)7-14)16-9-26-29-20(16)24/h3-9,12,18,33H,10-11H2,1-2H3,(H,26,29)(H,27,28,30)/t12-,18-/m1/s1
InChIKeyVMGMSBDHZFZTSK-KZULUSFZSA-N
XLogP3.11
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol (CID 177157461) is (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol is C[C@@H]1CN(c2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5F)c(F)c4)n(C)n3)cn2)C[C@H]1O.
What is the InChIKey of (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol?
The InChIKey is VMGMSBDHZFZTSK-KZULUSFZSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-12-10-32(11-18(12)33)19-6-3-13(8-25-19)21-28-22(31(2)30-21)27-14-4-5-15(17(23)7-14)16-9-26-29-20(16)24/h3-9,12,18,33H,10-11H2,1-2H3,(H,26,29)(H,27,28,30)/t12-,18-/m1/s1.
What are the key properties of (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol?
(3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol has a molecular weight of 452.47 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[5-[5-[3-fluoro-4-(5-fluoro-1H-pyrazol-4-yl)anilino]-1-methyl-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylpyrrolidin-3-ol is sourced from PubChem (CID 177157461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).