[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone

C26H23N5O3S — CID 67307422

IUPAC[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-29(2)21-11-9-18(10-12-21)25(32)19-13-23-24(20-15-28-30(3)16-20)17-31(26(23)27-14-19)35(33,34)22-7-5-4-6-8-22/h4-17H,1-3H3
InChIKeyQGDWYQDEOKZSQZ-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.97
Rot. Bonds6

About [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone

[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 67307422) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID67307422
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23N5O3S/c1-29(2)21-11-9-18(10-12-21)25(32)19-13-23-24(20-15-28-30(3)16-20)17-31(26(23)27-14-19)35(33,34)22-7-5-4-6-8-22/h4-17H,1-3H3
InChIKeyQGDWYQDEOKZSQZ-UHFFFAOYSA-N
XLogP3.97
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone (CID 67307422) is [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is QGDWYQDEOKZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-29(2)21-11-9-18(10-12-21)25(32)19-13-23-24(20-15-28-30(3)16-20)17-31(26(23)27-14-19)35(33,34)22-7-5-4-6-8-22/h4-17H,1-3H3.
What are the key properties of [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone?
[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 485.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 67307422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).