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

C24H18ClF5N12O2 — CID 58047935

IUPAC1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2cncn2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H18ClF5N12O2/c1-12-6-14(40-11-32-10-34-40)8-15(20(43)31-2)18(12)35-21(44)17-7-13(37-42(17)19-16(25)4-3-5-33-19)9-41-38-22(36-39-41)23(26,27)24(28,29)30/h3-8,10-11H,9H2,1-2H3,(H,31,43)(H,35,44)
InChIKeyREJZNWZCBMEXNG-UHFFFAOYSA-N
MW636.93 g/mol
LogP3.11
Rot. Bonds8

About 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58047935) has the molecular formula C24H18ClF5N12O2 and a molecular weight of 636.93 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58047935
Molecular FormulaC24H18ClF5N12O2
Molecular Weight636.93 g/mol
Exact Mass636.13
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2cncn2)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H18ClF5N12O2/c1-12-6-14(40-11-32-10-34-40)8-15(20(43)31-2)18(12)35-21(44)17-7-13(37-42(17)19-16(25)4-3-5-33-19)9-41-38-22(36-39-41)23(26,27)24(28,29)30/h3-8,10-11H,9H2,1-2H3,(H,31,43)(H,35,44)
InChIKeyREJZNWZCBMEXNG-UHFFFAOYSA-N
XLogP3.11
TPSA163.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.93
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58047935) is 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-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-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(-n2cncn2)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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is REJZNWZCBMEXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF5N12O2/c1-12-6-14(40-11-32-10-34-40)8-15(20(43)31-2)18(12)35-21(44)17-7-13(37-42(17)19-16(25)4-3-5-33-19)9-41-38-22(36-39-41)23(26,27)24(28,29)30/h3-8,10-11H,9H2,1-2H3,(H,31,43)(H,35,44).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-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-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 636.93 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-(methylcarbamoyl)-4-(1,2,4-triazol-1-yl)phenyl]-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58047935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).