1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H18ClF3N6O3 — CID 66560064

IUPAC1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC2CC2)c1NC(=O)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18ClF3N6O3/c1-11-4-2-5-13(19(33)28-12-7-8-12)17(11)29-21(35)30-20(34)15-10-16(22(24,25)26)31-32(15)18-14(23)6-3-9-27-18/h2-6,9-10,12H,7-8H2,1H3,(H,28,33)(H2,29,30,34,35)
InChIKeyWQCHZLXOWSQDIO-UHFFFAOYSA-N
MW506.87 g/mol
LogP4.10
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 66560064) has the molecular formula C22H18ClF3N6O3 and a molecular weight of 506.87 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID66560064
Molecular FormulaC22H18ClF3N6O3
Molecular Weight506.87 g/mol
Exact Mass506.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cccc(C(=O)NC2CC2)c1NC(=O)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H18ClF3N6O3/c1-11-4-2-5-13(19(33)28-12-7-8-12)17(11)29-21(35)30-20(34)15-10-16(22(24,25)26)31-32(15)18-14(23)6-3-9-27-18/h2-6,9-10,12H,7-8H2,1H3,(H,28,33)(H2,29,30,34,35)
InChIKeyWQCHZLXOWSQDIO-UHFFFAOYSA-N
XLogP4.10
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.87
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 66560064) is 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cccc(C(=O)NC2CC2)c1NC(=O)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WQCHZLXOWSQDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O3/c1-11-4-2-5-13(19(33)28-12-7-8-12)17(11)29-21(35)30-20(34)15-10-16(22(24,25)26)31-32(15)18-14(23)6-3-9-27-18/h2-6,9-10,12H,7-8H2,1H3,(H,28,33)(H2,29,30,34,35).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 506.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[[2-(cyclopropylcarbamoyl)-6-methylphenyl]carbamoyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 66560064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).