1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C26H18ClF8N11O2 — CID 58047940

IUPAC1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2ccc(C(F)(F)F)n2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H18ClF8N11O2/c1-12-8-14(44-7-5-18(41-44)25(30,31)32)10-15(21(47)36-2)19(12)38-22(48)17-9-13(40-46(17)20-16(27)4-3-6-37-20)11-45-42-23(39-43-45)24(28,29)26(33,34)35/h3-10H,11H2,1-2H3,(H,36,47)(H,38,48)
InChIKeyUPHSOGSKMIKEDK-UHFFFAOYSA-N
MW703.94 g/mol
LogP4.73
Rot. Bonds8

About 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047940) has the molecular formula C26H18ClF8N11O2 and a molecular weight of 703.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047940
Molecular FormulaC26H18ClF8N11O2
Molecular Weight703.94 g/mol
Exact Mass703.12
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2ccc(C(F)(F)F)n2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C26H18ClF8N11O2/c1-12-8-14(44-7-5-18(41-44)25(30,31)32)10-15(21(47)36-2)19(12)38-22(48)17-9-13(40-46(17)20-16(27)4-3-6-37-20)11-45-42-23(39-43-45)24(28,29)26(33,34)35/h3-10H,11H2,1-2H3,(H,36,47)(H,38,48)
InChIKeyUPHSOGSKMIKEDK-UHFFFAOYSA-N
XLogP4.73
TPSA150.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.94
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047940) is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(-n2ccc(C(F)(F)F)n2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is UPHSOGSKMIKEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF8N11O2/c1-12-8-14(44-7-5-18(41-44)25(30,31)32)10-15(21(47)36-2)19(12)38-22(48)17-9-13(40-46(17)20-16(27)4-3-6-37-20)11-45-42-23(39-43-45)24(28,29)26(33,34)35/h3-10H,11H2,1-2H3,(H,36,47)(H,38,48).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 703.94 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).