2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

C24H22N6O3S2 — CID 167624647

IUPAC2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H22N6O3S2/c1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25/h2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29)
InChIKeyPOZDPVRGQZXBIV-UHFFFAOYSA-N
MW506.61 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 167624647) has the molecular formula C24H22N6O3S2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID167624647
Molecular FormulaC24H22N6O3S2
Molecular Weight506.61 g/mol
Exact Mass506.12
IUPAC Name2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H22N6O3S2/c1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25/h2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29)
InChIKeyPOZDPVRGQZXBIV-UHFFFAOYSA-N
XLogP3.58
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 167624647) is 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is CNC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is POZDPVRGQZXBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3S2/c1-26-23(31)20-12-34-24(30-20)19-11-28-22-18(5-6-27-22)21(19)29-16-7-15(8-16)13-35(32,33)17-4-2-3-14(9-17)10-25/h2-6,9,11-12,15-16H,7-8,13H2,1H3,(H,26,31)(H2,27,28,29).
What are the key properties of 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(3-cyanophenyl)sulfonylmethyl]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 167624647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).