3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C27H20BrCl3F3N7O2 — CID 88973137

IUPAC3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C27H20BrCl3F3N7O2/c1-14-9-16(29)11-17(22(14)37-25(42)20-12-21(28)38-41(20)24-18(30)3-2-4-35-24)26(43)40-7-5-39(6-8-40)23-19(31)10-15(13-36-23)27(32,33)34/h2-4,9-13H,5-8H2,1H3,(H,37,42)
InChIKeyBDIGZJZLDVAPEC-UHFFFAOYSA-N
MW717.76 g/mol
LogP6.93
Rot. Bonds5

About 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88973137) has the molecular formula C27H20BrCl3F3N7O2 and a molecular weight of 717.76 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID88973137
Molecular FormulaC27H20BrCl3F3N7O2
Molecular Weight717.76 g/mol
Exact Mass714.99
IUPAC Name3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
InChIInChI=1S/C27H20BrCl3F3N7O2/c1-14-9-16(29)11-17(22(14)37-25(42)20-12-21(28)38-41(20)24-18(30)3-2-4-35-24)26(43)40-7-5-39(6-8-40)23-19(31)10-15(13-36-23)27(32,33)34/h2-4,9-13H,5-8H2,1H3,(H,37,42)
InChIKeyBDIGZJZLDVAPEC-UHFFFAOYSA-N
XLogP6.93
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 88973137) is 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.
What is the InChIKey of 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is BDIGZJZLDVAPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrCl3F3N7O2/c1-14-9-16(29)11-17(22(14)37-25(42)20-12-21(28)38-41(20)24-18(30)3-2-4-35-24)26(43)40-7-5-39(6-8-40)23-19(31)10-15(13-36-23)27(32,33)34/h2-4,9-13H,5-8H2,1H3,(H,37,42).
What are the key properties of 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 717.76 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-chloro-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88973137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).