3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C31H25Cl2F6N7O3 — CID 58057000

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C31H25Cl2F6N7O3/c1-15(2)41-27(47)21-13-19(32)9-16(3)25(21)42-28(48)23-14-24(43-46(23)26-22(33)5-4-6-40-26)45-8-7-44(29(45)49)20-11-17(30(34,35)36)10-18(12-20)31(37,38)39/h4-6,9-15H,7-8H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyLBECTFOLMPCZGD-UHFFFAOYSA-N
MW728.48 g/mol
LogP7.76
Rot. Bonds7

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 58057000) has the molecular formula C31H25Cl2F6N7O3 and a molecular weight of 728.48 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID58057000
Molecular FormulaC31H25Cl2F6N7O3
Molecular Weight728.48 g/mol
Exact Mass727.13
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)nn1-c1ncccc1Cl
InChIInChI=1S/C31H25Cl2F6N7O3/c1-15(2)41-27(47)21-13-19(32)9-16(3)25(21)42-28(48)23-14-24(43-46(23)26-22(33)5-4-6-40-26)45-8-7-44(29(45)49)20-11-17(30(34,35)36)10-18(12-20)31(37,38)39/h4-6,9-15H,7-8H2,1-3H3,(H,41,47)(H,42,48)
InChIKeyLBECTFOLMPCZGD-UHFFFAOYSA-N
XLogP7.76
TPSA112.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.48
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 58057000) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=O)c1cc(N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)nn1-c1ncccc1Cl.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is LBECTFOLMPCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F6N7O3/c1-15(2)41-27(47)21-13-19(32)9-16(3)25(21)42-28(48)23-14-24(43-46(23)26-22(33)5-4-6-40-26)45-8-7-44(29(45)49)20-11-17(30(34,35)36)10-18(12-20)31(37,38)39/h4-6,9-15H,7-8H2,1-3H3,(H,41,47)(H,42,48).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 728.48 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxoimidazolidin-1-yl]-N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58057000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).