(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

C25H24F3N5O3S — CID 167479097

IUPAC(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCc1cc2[nH]ncc2cc1-c1ccc(S(=O)(=O)N2CC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H](O)C2)cc1
InChIInChI=1S/C25H24F3N5O3S/c1-15-10-22-17(12-30-32-22)11-20(15)16-2-5-19(6-3-16)37(35,36)33-9-8-21(23(34)14-33)31-24-7-4-18(13-29-24)25(26,27)28/h2-7,10-13,21,23,34H,8-9,14H2,1H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1
InChIKeyVQGHCIALRCCEKL-GGAORHGYSA-N
MW531.56 g/mol
LogP4.19
Rot. Bonds5

About (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol

(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (PubChem CID 167479097) has the molecular formula C25H24F3N5O3S and a molecular weight of 531.56 g/mol. Its IUPAC name is (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
PubChem CID167479097
Molecular FormulaC25H24F3N5O3S
Molecular Weight531.56 g/mol
Exact Mass531.16
IUPAC Name(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
SMILESCc1cc2[nH]ncc2cc1-c1ccc(S(=O)(=O)N2CC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H](O)C2)cc1
InChIInChI=1S/C25H24F3N5O3S/c1-15-10-22-17(12-30-32-22)11-20(15)16-2-5-19(6-3-16)37(35,36)33-9-8-21(23(34)14-33)31-24-7-4-18(13-29-24)25(26,27)28/h2-7,10-13,21,23,34H,8-9,14H2,1H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1
InChIKeyVQGHCIALRCCEKL-GGAORHGYSA-N
XLogP4.19
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282445
(3S,4R)-1-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282782
(3S,4R)-1-[4-(3,5-dimethyl-4-pyridinyl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282922
5-[4-[(3S,4R)-3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4-methylpyridine-3-carboxamide
CID 170282911
(3S,4R)-1-[4-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282543
(3S,4R)-4-[(5-methyl-2-pyridinyl)amino]-1-[4-(5-methyl-3-pyridinyl)phenyl]sulfonylpiperidin-3-ol
CID 170280958
(3S,4R)-1-[4-[5-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]phenyl]sulfonyl-4-[(5-methyl-2-pyridinyl)amino]piperidin-3-ol
CID 170281010
5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
CID 167479218
(3S,4R)-1-[4-(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfonyl-4-[(5-methyl-2-pyridinyl)amino]piperidin-3-ol
CID 170280670
4-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-N-methylpyridine-2-carboxamide
CID 170280805
N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
CID 170267045
2,2-dimethyl-6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-4H-1,4-benzoxazin-3-one
CID 167479308

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The IUPAC name of (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol (CID 167479097) is (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is Cc1cc2[nH]ncc2cc1-c1ccc(S(=O)(=O)N2CC[C@@H](Nc3ccc(C(F)(F)F)cn3)[C@@H](O)C2)cc1.
What is the InChIKey of (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
The InChIKey is VQGHCIALRCCEKL-GGAORHGYSA-N. The full InChI is InChI=1S/C25H24F3N5O3S/c1-15-10-22-17(12-30-32-22)11-20(15)16-2-5-19(6-3-16)37(35,36)33-9-8-21(23(34)14-33)31-24-7-4-18(13-29-24)25(26,27)28/h2-7,10-13,21,23,34H,8-9,14H2,1H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1.
What are the key properties of (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol?
(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol has a molecular weight of 531.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol is sourced from PubChem (CID 167479097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).