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

C23H16ClF3N10O3 — CID 54751753

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H16ClF3N10O3/c1-11-6-12(9-28)7-13(20(39)29-2)18(11)31-21(40)16-8-15(33-37(16)19-14(24)4-3-5-30-19)17(38)10-36-34-22(32-35-36)23(25,26)27/h3-8H,10H2,1-2H3,(H,29,39)(H,31,40)
InChIKeyKSWMWWOVKKNFAY-UHFFFAOYSA-N
MW572.90 g/mol
LogP2.60
Rot. Bonds7

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide (PubChem CID 54751753) has the molecular formula C23H16ClF3N10O3 and a molecular weight of 572.90 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide
PubChem CID54751753
Molecular FormulaC23H16ClF3N10O3
Molecular Weight572.90 g/mol
Exact Mass572.10
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide
SMILESCNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H16ClF3N10O3/c1-11-6-12(9-28)7-13(20(39)29-2)18(11)31-21(40)16-8-15(33-37(16)19-14(24)4-3-5-30-19)17(38)10-36-34-22(32-35-36)23(25,26)27/h3-8H,10H2,1-2H3,(H,29,39)(H,31,40)
InChIKeyKSWMWWOVKKNFAY-UHFFFAOYSA-N
XLogP2.60
TPSA173.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.90
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide (CID 54751753) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide is CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(C(=O)Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide?
The InChIKey is KSWMWWOVKKNFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N10O3/c1-11-6-12(9-28)7-13(20(39)29-2)18(11)31-21(40)16-8-15(33-37(16)19-14(24)4-3-5-30-19)17(38)10-36-34-22(32-35-36)23(25,26)27/h3-8H,10H2,1-2H3,(H,29,39)(H,31,40).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide has a molecular weight of 572.90 g/mol, XLogP of 2.60, 7 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-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[2-[5-(trifluoromethyl)tetrazol-2-yl]acetyl]pyrazole-5-carboxamide is sourced from PubChem (CID 54751753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).