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

C24H20ClF3N10O2 — CID 46245267

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF3N10O2/c1-12(2)31-21(39)16-8-14(10-29)7-13(3)19(16)32-22(40)18-9-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)5-4-6-30-20/h4-9,12H,11H2,1-3H3,(H,31,39)(H,32,40)
InChIKeyIVAQWDVTKVKSLS-UHFFFAOYSA-N
MW572.94 g/mol
LogP3.54
Rot. Bonds7

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 46245267) has the molecular formula C24H20ClF3N10O2 and a molecular weight of 572.94 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
PubChem CID46245267
Molecular FormulaC24H20ClF3N10O2
Molecular Weight572.94 g/mol
Exact Mass572.14
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF3N10O2/c1-12(2)31-21(39)16-8-14(10-29)7-13(3)19(16)32-22(40)18-9-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)5-4-6-30-20/h4-9,12H,11H2,1-3H3,(H,31,39)(H,32,40)
InChIKeyIVAQWDVTKVKSLS-UHFFFAOYSA-N
XLogP3.54
TPSA156.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.94
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 46245267) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is IVAQWDVTKVKSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N10O2/c1-12(2)31-21(39)16-8-14(10-29)7-13(3)19(16)32-22(40)18-9-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)5-4-6-30-20/h4-9,12H,11H2,1-3H3,(H,31,39)(H,32,40).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 572.94 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46245267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).