3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C22H19BrCl2FN5O2 — CID 59549436

IUPAC3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(Cl)cc2c1C(F)CC2
InChIInChI=1S/C22H19BrCl2FN5O2/c1-10(2)28-22(33)18-17-11(5-6-14(17)26)8-13(25)19(18)29-21(32)15-9-16(23)30-31(15)20-12(24)4-3-7-27-20/h3-4,7-10,14H,5-6H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyCCAPEORQXQSUNC-UHFFFAOYSA-N
MW555.24 g/mol
LogP5.68
Rot. Bonds5

About 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 59549436) has the molecular formula C22H19BrCl2FN5O2 and a molecular weight of 555.24 g/mol. Its IUPAC name is 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID59549436
Molecular FormulaC22H19BrCl2FN5O2
Molecular Weight555.24 g/mol
Exact Mass553.01
IUPAC Name3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(Cl)cc2c1C(F)CC2
InChIInChI=1S/C22H19BrCl2FN5O2/c1-10(2)28-22(33)18-17-11(5-6-14(17)26)8-13(25)19(18)29-21(32)15-9-16(23)30-31(15)20-12(24)4-3-7-27-20/h3-4,7-10,14H,5-6H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyCCAPEORQXQSUNC-UHFFFAOYSA-N
XLogP5.68
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.24
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-(6-chloro-3-fluoro-4-methyl-2,3-dihydro-1H-inden-5-yl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 143745304
N-[6-chloro-3-hydroxy-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59549409
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(propan-2-ylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
CID 59549362
3-bromo-N-[4-chloro-2-[(Z)-3-(1-cyclopropylethylamino)-2-fluoro-3-oxoprop-1-enyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 175484531
3-bromo-N-[4-chloro-2-methyl-6-[(E)-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 175484514
N-[2-(4-amino-3-methyl-4-oxobutanoyl)-6-chloro-4-fluorophenyl]-3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 157058106
3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-[hydroxy(methylamino)methyl]phenyl]pyrazole-5-carboxamide
CID 163577544
2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorobenzoyl chloride
CID 175324112
methyl N-[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]-N-cyclohexylcarbamate
CID 59201878
2-(3-chloro-2-pyridinyl)-5-methyl-N-[6-methyl-2-(propan-2-ylcarbamoyl)cyclohexen-1-yl]pyrazole-3-carboxamide
CID 58778256
ethyl N-[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-3,5-dichlorophenyl]carbamate
CID 140670356
4-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-2-methyl-N-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 59022709

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 59549436) is 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CC(C)NC(=O)c1c(NC(=O)c2cc(Br)nn2-c2ncccc2Cl)c(Cl)cc2c1C(F)CC2.
What is the InChIKey of 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is CCAPEORQXQSUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2FN5O2/c1-10(2)28-22(33)18-17-11(5-6-14(17)26)8-13(25)19(18)29-21(32)15-9-16(23)30-31(15)20-12(24)4-3-7-27-20/h3-4,7-10,14H,5-6H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 555.24 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[6-chloro-3-fluoro-4-(propan-2-ylcarbamoyl)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 59549436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).