5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C27H28N6O3S — CID 170280706

IUPAC5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]cc(C#N)c5c4C)cc3)C[C@@H]2O)nc1
InChIInChI=1S/C27H28N6O3S/c1-16-4-9-24(29-13-16)32-22-10-11-33(15-23(22)34)37(35,36)21-7-5-19(6-8-21)25-17(2)26-20(12-28)14-30-27(26)31-18(25)3/h4-9,13-14,22-23,34H,10-11,15H2,1-3H3,(H,29,32)(H,30,31)/t22-,23+/m1/s1
InChIKeyPPADBFPLSNXPAE-PKTZIBPZSA-N
MW516.63 g/mol
LogP3.66
Rot. Bonds5

About 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 170280706) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID170280706
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]cc(C#N)c5c4C)cc3)C[C@@H]2O)nc1
InChIInChI=1S/C27H28N6O3S/c1-16-4-9-24(29-13-16)32-22-10-11-33(15-23(22)34)37(35,36)21-7-5-19(6-8-21)25-17(2)26-20(12-28)14-30-27(26)31-18(25)3/h4-9,13-14,22-23,34H,10-11,15H2,1-3H3,(H,29,32)(H,30,31)/t22-,23+/m1/s1
InChIKeyPPADBFPLSNXPAE-PKTZIBPZSA-N
XLogP3.66
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

(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
(3S,4R)-4-[(5-methyl-2-pyridinyl)amino]-1-[4-(5-methyl-3-pyridinyl)phenyl]sulfonylpiperidin-3-ol
CID 170280958
4-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-N-methylpyridine-2-carboxamide
CID 170280805
(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
(3S,4R)-1-[4-(3,5-dimethyl-4-pyridinyl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282922
(3S,4R)-1-[4-(6-methyl-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 167479097
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-(3-methyl-4-pyridinyl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282782
5-[4-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-1H-indazole-3-carbonitrile
CID 170265784
(3S,4R)-1-[4-(7-fluoro-1H-indazol-5-yl)phenyl]sulfonyl-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-3-ol
CID 170282445
4-(4-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-2-pyridinyl)benzamide
CID 24982872
(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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 170280706) is 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is Cc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]cc(C#N)c5c4C)cc3)C[C@@H]2O)nc1.
What is the InChIKey of 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PPADBFPLSNXPAE-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-16-4-9-24(29-13-16)32-22-10-11-33(15-23(22)34)37(35,36)21-7-5-19(6-8-21)25-17(2)26-20(12-28)14-30-27(26)31-18(25)3/h4-9,13-14,22-23,34H,10-11,15H2,1-3H3,(H,29,32)(H,30,31)/t22-,23+/m1/s1.
What are the key properties of 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 516.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S,4R)-3-hydroxy-4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]sulfonylphenyl]-4,6-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 170280706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).