1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C21H20ClF3IN5O2 — CID 163909550

IUPAC1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)C1(C)CC(I)=CC(C)=C1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClF3IN5O2/c1-4-27-19(33)20(3)10-12(26)8-11(2)16(20)29-18(32)14-9-15(21(23,24)25)30-31(14)17-13(22)6-5-7-28-17/h5-9H,4,10H2,1-3H3,(H,27,33)(H,29,32)
InChIKeyQQXHZLOCHOINLR-UHFFFAOYSA-N
MW593.78 g/mol
LogP4.81
Rot. Bonds5

About 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 163909550) has the molecular formula C21H20ClF3IN5O2 and a molecular weight of 593.78 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID163909550
Molecular FormulaC21H20ClF3IN5O2
Molecular Weight593.78 g/mol
Exact Mass593.03
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCNC(=O)C1(C)CC(I)=CC(C)=C1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C21H20ClF3IN5O2/c1-4-27-19(33)20(3)10-12(26)8-11(2)16(20)29-18(32)14-9-15(21(23,24)25)30-31(14)17-13(22)6-5-7-28-17/h5-9H,4,10H2,1-3H3,(H,27,33)(H,29,32)
InChIKeyQQXHZLOCHOINLR-UHFFFAOYSA-N
XLogP4.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.78
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 163909550) is 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CCNC(=O)C1(C)CC(I)=CC(C)=C1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QQXHZLOCHOINLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3IN5O2/c1-4-27-19(33)20(3)10-12(26)8-11(2)16(20)29-18(32)14-9-15(21(23,24)25)30-31(14)17-13(22)6-5-7-28-17/h5-9H,4,10H2,1-3H3,(H,27,33)(H,29,32).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 593.78 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[6-(ethylcarbamoyl)-4-iodo-2,6-dimethylcyclohexa-1,3-dien-1-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163909550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).