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

C21H16ClF4N9O2 — CID 58066416

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16ClF4N9O2/c1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
InChIKeyIVCIBHXXQSJQEN-UHFFFAOYSA-N
MW537.87 g/mol
LogP3.03
Rot. Bonds6

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

1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58066416) has the molecular formula C21H16ClF4N9O2 and a molecular weight of 537.87 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID58066416
Molecular FormulaC21H16ClF4N9O2
Molecular Weight537.87 g/mol
Exact Mass537.11
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C21H16ClF4N9O2/c1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,36)(H,29,37)
InChIKeyIVCIBHXXQSJQEN-UHFFFAOYSA-N
XLogP3.03
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58066416) is 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(F)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is IVCIBHXXQSJQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N9O2/c1-10-6-11(23)7-13(18(36)27-2)16(10)29-19(37)15-8-12(9-34-32-20(30-33-34)21(24,25)26)31-35(15)17-14(22)4-3-5-28-17/h3-8H,9H2,1-2H3,(H,27,36)(H,29,37).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 537.87 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-fluoro-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58066416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).