N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate

C27H29FN4O5S2 — CID 160994096

IUPACN-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate
SMILESCS(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)C5CCCCC5)ccc4F)c3c2)c1.O
InChIInChI=1S/C27H27FN4O4S2.H2O/c1-37(34)31-19-7-5-6-17(12-19)18-13-22-24(16-30-27(22)29-15-18)26(33)23-14-20(10-11-25(23)28)32-38(35,36)21-8-3-2-4-9-21;/h5-7,10-16,21,31-32H,2-4,8-9H2,1H3,(H,29,30);1H2
InChIKeyRHMJIMZLMBFBAA-UHFFFAOYSA-N
MW572.68 g/mol
LogP4.56
Rot. Bonds8

About N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate

N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate (PubChem CID 160994096) has the molecular formula C27H29FN4O5S2 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate.

Molecular Properties

Compound NameN-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate
PubChem CID160994096
Molecular FormulaC27H29FN4O5S2
Molecular Weight572.68 g/mol
Exact Mass572.16
IUPAC NameN-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate
SMILESCS(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)C5CCCCC5)ccc4F)c3c2)c1.O
InChIInChI=1S/C27H27FN4O4S2.H2O/c1-37(34)31-19-7-5-6-17(12-19)18-13-22-24(16-30-27(22)29-15-18)26(33)23-14-20(10-11-25(23)28)32-38(35,36)21-8-3-2-4-9-21;/h5-7,10-16,21,31-32H,2-4,8-9H2,1H3,(H,29,30);1H2
InChIKeyRHMJIMZLMBFBAA-UHFFFAOYSA-N
XLogP4.56
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate?
The IUPAC name of N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate (CID 160994096) is N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate.
What is the SMILES notation for N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate?
The canonical SMILES for N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate is CS(=O)Nc1cccc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)C5CCCCC5)ccc4F)c3c2)c1.O.
What is the InChIKey of N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate?
The InChIKey is RHMJIMZLMBFBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4S2.H2O/c1-37(34)31-19-7-5-6-17(12-19)18-13-22-24(16-30-27(22)29-15-18)26(33)23-14-20(10-11-25(23)28)32-38(35,36)21-8-3-2-4-9-21;/h5-7,10-16,21,31-32H,2-4,8-9H2,1H3,(H,29,30);1H2.
What are the key properties of N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate?
N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate has a molecular weight of 572.68 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[5-[3-(methanesulfinamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]cyclohexanesulfonamide;hydrate is sourced from PubChem (CID 160994096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).