1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

C35H31FN6O4S — CID 68998916

IUPAC1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCCn1cc(-c2ccnc3c2cc(-c2ccc(CN4CCCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C35H31FN6O4S/c1-2-40-23-31(34(38-40)24-12-14-27(15-13-24)42(43)44)29-16-17-37-35-30(29)21-33(41(35)47(45,46)28-8-4-3-5-9-28)25-10-11-26(32(36)20-25)22-39-18-6-7-19-39/h3-5,8-17,20-21,23H,2,6-7,18-19,22H2,1H3
InChIKeyNMGKXBPJKUKGEQ-UHFFFAOYSA-N
MW650.74 g/mol
LogP7.13
Rot. Bonds9

About 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 68998916) has the molecular formula C35H31FN6O4S and a molecular weight of 650.74 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID68998916
Molecular FormulaC35H31FN6O4S
Molecular Weight650.74 g/mol
Exact Mass650.21
IUPAC Name1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine
SMILESCCn1cc(-c2ccnc3c2cc(-c2ccc(CN4CCCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C35H31FN6O4S/c1-2-40-23-31(34(38-40)24-12-14-27(15-13-24)42(43)44)29-16-17-37-35-30(29)21-33(41(35)47(45,46)28-8-4-3-5-9-28)25-10-11-26(32(36)20-25)22-39-18-6-7-19-39/h3-5,8-17,20-21,23H,2,6-7,18-19,22H2,1H3
InChIKeyNMGKXBPJKUKGEQ-UHFFFAOYSA-N
XLogP7.13
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine (CID 68998916) is 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is CCn1cc(-c2ccnc3c2cc(-c2ccc(CN4CCCC4)c(F)c2)n3S(=O)(=O)c2ccccc2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is NMGKXBPJKUKGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN6O4S/c1-2-40-23-31(34(38-40)24-12-14-27(15-13-24)42(43)44)29-16-17-37-35-30(29)21-33(41(35)47(45,46)28-8-4-3-5-9-28)25-10-11-26(32(36)20-25)22-39-18-6-7-19-39/h3-5,8-17,20-21,23H,2,6-7,18-19,22H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 650.74 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 68998916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).