1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

C32H26N6O4S — CID 46236618

IUPAC1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H26N6O4S/c1-2-37-20-29(30(36-37)22-13-15-24(16-14-22)35-32(40)34-23-9-5-3-6-10-23)27-17-18-33-31-28(27)19-25(21-39)38(31)43(41,42)26-11-7-4-8-12-26/h3-21H,2H2,1H3,(H2,34,35,40)
InChIKeySCWORIWIDQFGTL-UHFFFAOYSA-N
MW590.67 g/mol
LogP6.28
Rot. Bonds8

About 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea

1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (PubChem CID 46236618) has the molecular formula C32H26N6O4S and a molecular weight of 590.67 g/mol. Its IUPAC name is 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
PubChem CID46236618
Molecular FormulaC32H26N6O4S
Molecular Weight590.67 g/mol
Exact Mass590.17
IUPAC Name1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea
SMILESCCn1cc(-c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIInChI=1S/C32H26N6O4S/c1-2-37-20-29(30(36-37)22-13-15-24(16-14-22)35-32(40)34-23-9-5-3-6-10-23)27-17-18-33-31-28(27)19-25(21-39)38(31)43(41,42)26-11-7-4-8-12-26/h3-21H,2H2,1H3,(H2,34,35,40)
InChIKeySCWORIWIDQFGTL-UHFFFAOYSA-N
XLogP6.28
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.67
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 46236769
CID 46236769
CID 9268118
CID 9268118
CID 16307655
CID 16307655
CID 46236768
CID 46236768
CID 91800613
CID 91800613
CID 68357981
CID 68357981
CID 90272114
CID 90272114
CID 90272324
CID 90272324
CID 16309419
CID 16309419
CID 145956923
CID 145956923
CID 145972206
CID 145972206
CID 46879961
CID 46879961

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea (CID 46236618) is 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is CCn1cc(-c2ccnc3c2cc(C=O)n3S(=O)(=O)c2ccccc2)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1.
What is the InChIKey of 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
The InChIKey is SCWORIWIDQFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O4S/c1-2-37-20-29(30(36-37)22-13-15-24(16-14-22)35-32(40)34-23-9-5-3-6-10-23)27-17-18-33-31-28(27)19-25(21-39)38(31)43(41,42)26-11-7-4-8-12-26/h3-21H,2H2,1H3,(H2,34,35,40).
What are the key properties of 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea?
1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea has a molecular weight of 590.67 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(benzenesulfonyl)-2-formylpyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 46236618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).