4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

C30H23F5N6O5S — CID 140565564

IUPAC4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3cnn(C4CCN(C(=O)O)CC4)c3)cc12
InChIInChI=1S/C30H23F5N6O5S/c31-23-5-6-24(39-47(45,46)20-3-1-18(2-4-20)30(33,34)35)26(32)25(23)27(42)22-14-37-28-21(22)11-16(12-36-28)17-13-38-41(15-17)19-7-9-40(10-8-19)29(43)44/h1-6,11-15,19,39H,7-10H2,(H,36,37)(H,43,44)
InChIKeyYPWLPPKDDSSFAM-UHFFFAOYSA-N
MW674.61 g/mol
LogP6.07
Rot. Bonds7

About 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid

4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 140565564) has the molecular formula C30H23F5N6O5S and a molecular weight of 674.61 g/mol. Its IUPAC name is 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID140565564
Molecular FormulaC30H23F5N6O5S
Molecular Weight674.61 g/mol
Exact Mass674.14
IUPAC Name4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3cnn(C4CCN(C(=O)O)CC4)c3)cc12
InChIInChI=1S/C30H23F5N6O5S/c31-23-5-6-24(39-47(45,46)20-3-1-18(2-4-20)30(33,34)35)26(32)25(23)27(42)22-14-37-28-21(22)11-16(12-36-28)17-13-38-41(15-17)19-7-9-40(10-8-19)29(43)44/h1-6,11-15,19,39H,7-10H2,(H,36,37)(H,43,44)
InChIKeyYPWLPPKDDSSFAM-UHFFFAOYSA-N
XLogP6.07
TPSA150.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53262270
3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90117086
N-[3-[5-[2-(cyclopropylmethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368766
N-[2,4-difluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 58087124
N-[2,4-difluoro-3-(4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 58316727
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
N-[2-fluoro-4-iodo-3-[5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 143711955
N-[4-chloro-2-fluoro-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
CID 66558373
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
2,4-difluoro-3-[5-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]benzamide
CID 67375509
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 24997397
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid (CID 140565564) is 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncc(-c3cnn(C4CCN(C(=O)O)CC4)c3)cc12.
What is the InChIKey of 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is YPWLPPKDDSSFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N6O5S/c31-23-5-6-24(39-47(45,46)20-3-1-18(2-4-20)30(33,34)35)26(32)25(23)27(42)22-14-37-28-21(22)11-16(12-36-28)17-13-38-41(15-17)19-7-9-40(10-8-19)29(43)44/h1-6,11-15,19,39H,7-10H2,(H,36,37)(H,43,44).
What are the key properties of 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 674.61 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2,6-difluoro-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 140565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).