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

C25H24N6OS — CID 174139401

IUPAC6-[[(3S,4R)-3-hydroxy-1-[4-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCc1c(-c2ccc(SN3CC[C@@H](Nc4ccc(C#N)cn4)[C@@H](O)C3)cc2)cnc2[nH]ccc12
InChIInChI=1S/C25H24N6OS/c1-16-20-8-10-27-25(20)29-14-21(16)18-3-5-19(6-4-18)33-31-11-9-22(23(32)15-31)30-24-7-2-17(12-26)13-28-24/h2-8,10,13-14,22-23,32H,9,11,15H2,1H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1
InChIKeyGTECIIIIOIMDJG-PKTZIBPZSA-N
MW456.58 g/mol
LogP4.36
Rot. Bonds5

About 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

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 (PubChem CID 174139401) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[(3S,4R)-3-hydroxy-1-[4-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID174139401
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name6-[[(3S,4R)-3-hydroxy-1-[4-(4-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCc1c(-c2ccc(SN3CC[C@@H](Nc4ccc(C#N)cn4)[C@@H](O)C3)cc2)cnc2[nH]ccc12
InChIInChI=1S/C25H24N6OS/c1-16-20-8-10-27-25(20)29-14-21(16)18-3-5-19(6-4-18)33-31-11-9-22(23(32)15-31)30-24-7-2-17(12-26)13-28-24/h2-8,10,13-14,22-23,32H,9,11,15H2,1H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1
InChIKeyGTECIIIIOIMDJG-PKTZIBPZSA-N
XLogP4.36
TPSA100.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc(SN3CC[C@@H](Nc4ccc(C#N)cn4)[C@@H](O)C3)cc2)cnc2[nH]ccc12.
What is the InChIKey of 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?
The InChIKey is GTECIIIIOIMDJG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-16-20-8-10-27-25(20)29-14-21(16)18-3-5-19(6-4-18)33-31-11-9-22(23(32)15-31)30-24-7-2-17(12-26)13-28-24/h2-8,10,13-14,22-23,32H,9,11,15H2,1H3,(H,27,29)(H,28,30)/t22-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.58 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174139401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).