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

C23H19ClF3N9O4 — CID 58047936

IUPACmethyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(C(=O)OC)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H19ClF3N9O4/c1-11-7-12(21(39)40-3)8-14(19(37)28-2)17(11)30-20(38)16-9-13(10-35-33-22(31-34-35)23(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,10H2,1-3H3,(H,28,37)(H,30,38)
InChIKeyNYJJWCQOAMHNDV-UHFFFAOYSA-N
MW577.91 g/mol
LogP2.68
Rot. Bonds7

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

methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(methylcarbamoyl)benzoate (PubChem CID 58047936) has the molecular formula C23H19ClF3N9O4 and a molecular weight of 577.91 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-(methylcarbamoyl)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-(methylcarbamoyl)benzoate
PubChem CID58047936
Molecular FormulaC23H19ClF3N9O4
Molecular Weight577.91 g/mol
Exact Mass577.12
IUPAC Namemethyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cc(C(=O)OC)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C23H19ClF3N9O4/c1-11-7-12(21(39)40-3)8-14(19(37)28-2)17(11)30-20(38)16-9-13(10-35-33-22(31-34-35)23(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,10H2,1-3H3,(H,28,37)(H,30,38)
InChIKeyNYJJWCQOAMHNDV-UHFFFAOYSA-N
XLogP2.68
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.91
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(methylcarbamoyl)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-(methylcarbamoyl)benzoate (CID 58047936) is methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)benzoate is CNC(=O)c1cc(C(=O)OC)cc(C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
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-(methylcarbamoyl)benzoate?
The InChIKey is NYJJWCQOAMHNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N9O4/c1-11-7-12(21(39)40-3)8-14(19(37)28-2)17(11)30-20(38)16-9-13(10-35-33-22(31-34-35)23(25,26)27)32-36(16)18-15(24)5-4-6-29-18/h4-9H,10H2,1-3H3,(H,28,37)(H,30,38).
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-(methylcarbamoyl)benzoate?
methyl 4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-3-methyl-5-(methylcarbamoyl)benzoate has a molecular weight of 577.91 g/mol, XLogP of 2.68, 7 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-(methylcarbamoyl)benzoate is sourced from PubChem (CID 58047936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).