N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide

C32H27N5O5S — CID 118537670

IUPACN-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)NC1=NC=C(C=C1)C2=CC3=C(C=CN=C3N2S(=O)(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC6CCOCC6)C#N
InChIInChI=1S/C32H27N5O5S/c1-21(38)36-31-10-8-23(20-35-31)29-18-28-27(11-14-34-32(28)37(29)43(39,40)26-5-3-2-4-6-26)22-7-9-30(24(17-22)19-33)42-25-12-15-41-16-13-25/h2-11,14,17-18,20,25H,12-13,15-16H2,1H3,(H,35,36,38)
InChIKeyBTFNTLBAKVFIPM-UHFFFAOYSA-N
MW593.70 g/mol
LogP4.30
Rot. Bonds7

About N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide

N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide (PubChem CID 118537670) has the molecular formula C32H27N5O5S and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide
PubChem CID118537670
Molecular FormulaC32H27N5O5S
Molecular Weight593.70 g/mol
Exact Mass593.17
IUPAC NameN-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide
SMILESCC(=O)NC1=NC=C(C=C1)C2=CC3=C(C=CN=C3N2S(=O)(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC6CCOCC6)C#N
InChIInChI=1S/C32H27N5O5S/c1-21(38)36-31-10-8-23(20-35-31)29-18-28-27(11-14-34-32(28)37(29)43(39,40)26-5-3-2-4-6-26)22-7-9-30(24(17-22)19-33)42-25-12-15-41-16-13-25/h2-11,14,17-18,20,25H,12-13,15-16H2,1H3,(H,35,36,38)
InChIKeyBTFNTLBAKVFIPM-UHFFFAOYSA-N
XLogP4.30
TPSA145.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity1110

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide?
The IUPAC name of N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide (CID 118537670) is N-[5-[1-(benzenesulfonyl)-4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrrolo[2,3-b]pyridin-2-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide?
The canonical SMILES for N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide is CC(=O)NC1=NC=C(C=C1)C2=CC3=C(C=CN=C3N2S(=O)(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC6CCOCC6)C#N.
What is the InChIKey of N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide?
The InChIKey is BTFNTLBAKVFIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O5S/c1-21(38)36-31-10-8-23(20-35-31)29-18-28-27(11-14-34-32(28)37(29)43(39,40)26-5-3-2-4-6-26)22-7-9-30(24(17-22)19-33)42-25-12-15-41-16-13-25/h2-11,14,17-18,20,25H,12-13,15-16H2,1H3,(H,35,36,38).
What are the key properties of N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide?
N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide has a molecular weight of 593.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-(4-(3-cyano-4-((tetrahydro-2H-pyran-4-yl)oxy)phenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-2-yl)pyridin-2-yl)acetamide is sourced from PubChem (CID 118537670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).