methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate

C25H23ClF3N9O4 — CID 58047962

IUPACmethyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C25H23ClF3N9O4/c1-12(2)31-21(39)16-9-14(23(41)42-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-24(33-36-37)25(27,28)29)34-38(18)20-17(26)6-5-7-30-20/h5-10,12H,11H2,1-4H3,(H,31,39)(H,32,40)
InChIKeyVGRCDQKHQMCAAV-UHFFFAOYSA-N
MW605.97 g/mol
LogP3.46
Rot. Bonds8

About methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate

methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate (PubChem CID 58047962) has the molecular formula C25H23ClF3N9O4 and a molecular weight of 605.97 g/mol. Its IUPAC name is methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate
PubChem CID58047962
Molecular FormulaC25H23ClF3N9O4
Molecular Weight605.97 g/mol
Exact Mass605.15
IUPAC Namemethyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate
SMILESCOC(=O)c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1
InChIInChI=1S/C25H23ClF3N9O4/c1-12(2)31-21(39)16-9-14(23(41)42-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-24(33-36-37)25(27,28)29)34-38(18)20-17(26)6-5-7-30-20/h5-10,12H,11H2,1-4H3,(H,31,39)(H,32,40)
InChIKeyVGRCDQKHQMCAAV-UHFFFAOYSA-N
XLogP3.46
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.97
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The IUPAC name of methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate (CID 58047962) is methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate is COC(=O)c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ncccc2Cl)c(C(=O)NC(C)C)c1.
What is the InChIKey of methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
The InChIKey is VGRCDQKHQMCAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N9O4/c1-12(2)31-21(39)16-9-14(23(41)42-4)8-13(3)19(16)32-22(40)18-10-15(11-37-35-24(33-36-37)25(27,28)29)34-38(18)20-17(26)6-5-7-30-20/h5-10,12H,11H2,1-4H3,(H,31,39)(H,32,40).
What are the key properties of methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate?
methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate has a molecular weight of 605.97 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(propan-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 58047962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).