N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

C22H14BrCl2F2N5O3S — CID 175086276

IUPACN-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESO=C(NCC(F)F)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14BrCl2F2N5O3S/c23-14-7-11(24)6-13(21(33)29-9-17(26)27)19(14)30-22(34)16-8-18(35-12-3-5-36-10-12)31-32(16)20-15(25)2-1-4-28-20/h1-8,10,17H,9H2,(H,29,33)(H,30,34)
InChIKeyDSQPZBHPXYIVLS-UHFFFAOYSA-N
MW617.26 g/mol
LogP6.44
Rot. Bonds8

About N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide

N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (PubChem CID 175086276) has the molecular formula C22H14BrCl2F2N5O3S and a molecular weight of 617.26 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
PubChem CID175086276
Molecular FormulaC22H14BrCl2F2N5O3S
Molecular Weight617.26 g/mol
Exact Mass614.93
IUPAC NameN-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
SMILESO=C(NCC(F)F)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl
InChIInChI=1S/C22H14BrCl2F2N5O3S/c23-14-7-11(24)6-13(21(33)29-9-17(26)27)19(14)30-22(34)16-8-18(35-12-3-5-36-10-12)31-32(16)20-15(25)2-1-4-28-20/h1-8,10,17H,9H2,(H,29,33)(H,30,34)
InChIKeyDSQPZBHPXYIVLS-UHFFFAOYSA-N
XLogP6.44
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.26
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-bromo-4-chloro-6-(prop-2-ynylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175077715
N-[2-(butylcarbamoyl)-4-chloro-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175082921
N-[4-chloro-2-(1-methoxybutan-2-ylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide
CID 175082369
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
N-[2-bromo-4-chloro-6-(propylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(3-sulfanylidenecyclobutyl)oxypyrazole-5-carboxamide
CID 175083021
N-[2-bromo-4-chloro-6-(cyclopropylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1-oxothietan-3-yl)oxypyrazole-5-carboxamide
CID 139371031
3-bromo-N-[2-bromo-4-chloro-6-(2-cyclopropylethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
CID 66601493
3-bromo-2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-chlorobenzoyl chloride
CID 175324124
N-[2-bromo-4-chloro-6-(methylcarbamoyl)phenyl]-2-(3-chloro-2-pyridinyl)-5-methylpyrazole-3-carboxamide
CID 58202211
N-[2-bromo-4-chloro-6-(methoxycarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(thietan-3-yloxy)pyrazole-5-carboxamide
CID 139371190
N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 151467614
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The IUPAC name of N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide (CID 175086276) is N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide.
What is the SMILES notation for N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The canonical SMILES for N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is O=C(NCC(F)F)c1cc(Cl)cc(Br)c1NC(=O)c1cc(Oc2ccsc2)nn1-c1ncccc1Cl.
What is the InChIKey of N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
The InChIKey is DSQPZBHPXYIVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrCl2F2N5O3S/c23-14-7-11(24)6-13(21(33)29-9-17(26)27)19(14)30-22(34)16-8-18(35-12-3-5-36-10-12)31-32(16)20-15(25)2-1-4-28-20/h1-8,10,17H,9H2,(H,29,33)(H,30,34).
What are the key properties of N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide?
N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide has a molecular weight of 617.26 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-chloro-6-(2,2-difluoroethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-thiophen-3-yloxypyrazole-5-carboxamide is sourced from PubChem (CID 175086276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).