(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

C26H29N5O3S — CID 170280670

IUPAC(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
SMILESCc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]ccc5c4C)cc3)C[C@@H]2O)nc1
InChIInChI=1S/C26H29N5O3S/c1-16-4-9-24(28-14-16)30-22-11-13-31(15-23(22)32)35(33,34)20-7-5-19(6-8-20)25-17(2)21-10-12-27-26(21)29-18(25)3/h4-10,12,14,22-23,32H,11,13,15H2,1-3H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1
InChIKeyCWAATXNUOZQJQB-PKTZIBPZSA-N
MW491.62 g/mol
LogP3.79
Rot. Bonds5

About (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

(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 (PubChem CID 170280670) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170280670
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name(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
SMILESCc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]ccc5c4C)cc3)C[C@@H]2O)nc1
InChIInChI=1S/C26H29N5O3S/c1-16-4-9-24(28-14-16)30-22-11-13-31(15-23(22)32)35(33,34)20-7-5-19(6-8-20)25-17(2)21-10-12-27-26(21)29-18(25)3/h4-10,12,14,22-23,32H,11,13,15H2,1-3H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1
InChIKeyCWAATXNUOZQJQB-PKTZIBPZSA-N
XLogP3.79
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
6-[[(3S,4R)-3-hydroxy-1-[4-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 174139401
(3R)-1-(4-bromophenyl)sulfonyl-N-(5-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 26028129

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(-c4c(C)nc5[nH]ccc5c4C)cc3)C[C@@H]2O)nc1.
What is the InChIKey of (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?
The InChIKey is CWAATXNUOZQJQB-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-16-4-9-24(28-14-16)30-22-11-13-31(15-23(22)32)35(33,34)20-7-5-19(6-8-20)25-17(2)21-10-12-27-26(21)29-18(25)3/h4-10,12,14,22-23,32H,11,13,15H2,1-3H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.62 g/mol, XLogP of 3.79, 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-(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfonyl-4-[(5-methyl-2-pyridinyl)amino]piperidin-3-ol is sourced from PubChem (CID 170280670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).