N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C23H23FN4O3S — CID 138561034

IUPACN-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CCC(NS(=O)(=O)c3cccc(F)c3)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H23FN4O3S/c24-16-2-1-3-18(12-16)32(30,31)28-17-8-6-14(7-9-17)20-13-21(27-23(29)15-4-5-15)26-22-19(20)10-11-25-22/h1-3,6,10-13,15,17,28H,4-5,7-9H2,(H2,25,26,27,29)
InChIKeyQBEXBVZZXIRVSU-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.96
Rot. Bonds6

About N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138561034) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID138561034
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC NameN-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cc(C2=CCC(NS(=O)(=O)c3cccc(F)c3)CC2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C23H23FN4O3S/c24-16-2-1-3-18(12-16)32(30,31)28-17-8-6-14(7-9-17)20-13-21(27-23(29)15-4-5-15)26-22-19(20)10-11-25-22/h1-3,6,10-13,15,17,28H,4-5,7-9H2,(H2,25,26,27,29)
InChIKeyQBEXBVZZXIRVSU-UHFFFAOYSA-N
XLogP3.96
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
6-(cyclohexylamino)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyridin-2-one
CID 57392258
N-[2-[(2-chlorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155539873
N-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155553628
N-[2-(benzenesulfonamido)ethyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide
CID 155559093
N-(2-(dimethylamino)ethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648887
N-(2-aminoethyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648890
4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 23648920
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648921
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
N-(2-aminoethyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24983829
N-(2-hydroxy-2-methylpropyl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 24984297

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138561034) is N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(C2=CCC(NS(=O)(=O)c3cccc(F)c3)CC2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is QBEXBVZZXIRVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-16-2-1-3-18(12-16)32(30,31)28-17-8-6-14(7-9-17)20-13-21(27-23(29)15-4-5-15)26-22-19(20)10-11-25-22/h1-3,6,10-13,15,17,28H,4-5,7-9H2,(H2,25,26,27,29).
What are the key properties of N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorophenyl)sulfonylamino]cyclohexen-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138561034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).