N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide

C28H25FN4O3S — CID 139465048

IUPACN-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H25FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22,35-36H,11,14,18H2,(H,31,34)
InChIKeyHIUNTRBFDDTZQS-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.88
Rot. Bonds5

About N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide

N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide (PubChem CID 139465048) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
PubChem CID139465048
Molecular FormulaC28H25FN4O3S
Molecular Weight516.60 g/mol
Exact Mass516.16
IUPAC NameN-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H25FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22,35-36H,11,14,18H2,(H,31,34)
InChIKeyHIUNTRBFDDTZQS-UHFFFAOYSA-N
XLogP5.88
TPSA92.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dichlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465046
3-(3-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 139465038
3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
CID 134522011
N-(1,1-dihydroxy-3-methylthiolan-3-yl)-1-(4-fluorophenyl)-3-(4-methyl-2-pyridinyl)indole-6-carboxamide
CID 139465043
N-[(1S,3S)-3-aminocyclopentyl]-3-pyrazol-1-ylbenzamide
CID 133112639
3-(2-chlorophenyl)-N-(1,1-dihydroxythiolan-3-yl)-1-propan-2-ylindazole-6-carboxamide
CID 134523061
3-(2-chloro-5-cyanophenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indazole-6-carboxamide
CID 134522656
N-[(1S,2S)-2-carbamoylcyclohexyl]-3-pyrazol-1-ylbenzamide
CID 96528372
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
CID 155912648
N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-pyrazol-1-ylbenzamide
CID 56915580
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118305160

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The IUPAC name of N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide (CID 139465048) is N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The canonical SMILES for N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide is O=C(NC1CCS(O)(O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The InChIKey is HIUNTRBFDDTZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22,35-36H,11,14,18H2,(H,31,34).
What are the key properties of N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide is sourced from PubChem (CID 139465048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).