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

C21H17BrClF2N5O4 — CID 59549362

IUPAC3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(propan-2-ylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
SMILESCc1cc2c(c(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)OC(F)(F)O2
InChIInChI=1S/C21H17BrClF2N5O4/c1-9(2)27-20(32)15-16(10(3)7-13-17(15)34-21(24,25)33-13)28-19(31)12-8-14(22)29-30(12)18-11(23)5-4-6-26-18/h4-9H,1-3H3,(H,27,32)(H,28,31)
InChIKeyOSGPKRJZBMWEFZ-UHFFFAOYSA-N
MW556.75 g/mol
LogP4.70
Rot. Bonds5

About 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

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 (PubChem CID 59549362) has the molecular formula C21H17BrClF2N5O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(propan-2-ylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
PubChem CID59549362
Molecular FormulaC21H17BrClF2N5O4
Molecular Weight556.75 g/mol
Exact Mass555.01
IUPAC Name3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(propan-2-ylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
SMILESCc1cc2c(c(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)OC(F)(F)O2
InChIInChI=1S/C21H17BrClF2N5O4/c1-9(2)27-20(32)15-16(10(3)7-13-17(15)34-21(24,25)33-13)28-19(31)12-8-14(22)29-30(12)18-11(23)5-4-6-26-18/h4-9H,1-3H3,(H,27,32)(H,28,31)
InChIKeyOSGPKRJZBMWEFZ-UHFFFAOYSA-N
XLogP4.70
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2,2-difluoro-6-methyl-4-(methylcarbamoyl)-1,3-benzodioxol-5-yl]pyrazole-5-carboxamide
CID 59549464
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
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
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 153030082
N-[6-chloro-2,2-difluoro-4-[[2-methyl-1-(methylsulfonimidoyl)propan-2-yl]carbamoyl]-1,3-benzodioxol-5-yl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 89210173
N-(4-bromo-6-carbamoyl-2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3-chloro-2-pyridinyl)-3-(1,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 175541263
6-[[1-(3-chloro-2-pyridinyl)-3-methoxypyrazole-5-carbonyl]amino]-1-(methoxymethyl)-5-methyl-N-propan-2-ylindazole-7-carboxamide
CID 71029388
[[2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chloro-3-methylbenzoyl]amino]carbamic acid
CID 121248607
6-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-N,5-dimethylpyrazolo[1,5-a]pyridine-7-carboxamide
CID 142609300
3-bromo-1-(3-chloro-2-pyridinyl)-N-(2-cyano-6-methylphenyl)pyrazole-5-carboxamide
CID 71517335
3-bromo-N-(4-chloro-2-methylphenyl)-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 141285430
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-(3,3-difluoroazetidin-1-yl)pyrazole-5-carboxamide
CID 139370994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(c(C(=O)NC(C)C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl)OC(F)(F)O2.
What is the InChIKey of 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?
The InChIKey is OSGPKRJZBMWEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClF2N5O4/c1-9(2)27-20(32)15-16(10(3)7-13-17(15)34-21(24,25)33-13)28-19(31)12-8-14(22)29-30(12)18-11(23)5-4-6-26-18/h4-9H,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 556.75 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59549362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).