6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate

C51H52F6N16O4 — CID 175729871

IUPAC6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate
SMILESCOC(=O)c1nn(C)c2c3ncc(-c4c(C)nnn4C)cc3n(C(CCC(F)(F)F)c3ncccc3C)c12.Cc1cccnc1C(CCC(F)(F)F)C1(C)Nc2c(-c3c(C)nnn3C)ccnc2-c2c1c(C(=O)O)nn2C
InChIInChI=1S/C26H27F3N8O2.C25H25F3N8O2/c1-13-7-6-11-30-18(13)16(8-10-26(27,28)29)25(3)17-20(24(38)39)34-36(4)23(17)21-19(32-25)15(9-12-31-21)22-14(2)33-35-37(22)5;1-13-7-6-10-29-18(13)16(8-9-25(26,27)28)36-17-11-15(21-14(2)31-33-35(21)4)12-30-19(17)22-23(36)20(24(37)38-5)32-34(22)3/h6-7,9,11-12,16,32H,8,10H2,1-5H3,(H,38,39);6-7,10-12,16H,8-9H2,1-5H3
InChIKeyXTZSOZHGBCEGAF-UHFFFAOYSA-N
MW1067.07 g/mol
LogP9.20
Rot. Bonds12

About 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate

6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate (PubChem CID 175729871) has the molecular formula C51H52F6N16O4 and a molecular weight of 1067.07 g/mol. Its IUPAC name is 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate.

Molecular Properties

Compound Name6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate
PubChem CID175729871
Molecular FormulaC51H52F6N16O4
Molecular Weight1067.07 g/mol
Exact Mass1066.43
IUPAC Name6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate
SMILESCOC(=O)c1nn(C)c2c3ncc(-c4c(C)nnn4C)cc3n(C(CCC(F)(F)F)c3ncccc3C)c12.Cc1cccnc1C(CCC(F)(F)F)C1(C)Nc2c(-c3c(C)nnn3C)ccnc2-c2c1c(C(=O)O)nn2C
InChIInChI=1S/C26H27F3N8O2.C25H25F3N8O2/c1-13-7-6-11-30-18(13)16(8-10-26(27,28)29)25(3)17-20(24(38)39)34-36(4)23(17)21-19(32-25)15(9-12-31-21)22-14(2)33-35-37(22)5;1-13-7-6-10-29-18(13)16(8-9-25(26,27)28)36-17-11-15(21-14(2)31-33-35(21)4)12-30-19(17)22-23(36)20(24(37)38-5)32-34(22)3/h6-7,9,11-12,16,32H,8,10H2,1-5H3,(H,38,39);6-7,10-12,16H,8-9H2,1-5H3
InChIKeyXTZSOZHGBCEGAF-UHFFFAOYSA-N
XLogP9.20
TPSA229.18 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.07
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate?
The IUPAC name of 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate (CID 175729871) is 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate.
What is the SMILES notation for 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate?
The canonical SMILES for 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate is COC(=O)c1nn(C)c2c3ncc(-c4c(C)nnn4C)cc3n(C(CCC(F)(F)F)c3ncccc3C)c12.Cc1cccnc1C(CCC(F)(F)F)C1(C)Nc2c(-c3c(C)nnn3C)ccnc2-c2c1c(C(=O)O)nn2C.
What is the InChIKey of 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate?
The InChIKey is XTZSOZHGBCEGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O2.C25H25F3N8O2/c1-13-7-6-11-30-18(13)16(8-10-26(27,28)29)25(3)17-20(24(38)39)34-36(4)23(17)21-19(32-25)15(9-12-31-21)22-14(2)33-35-37(22)5;1-13-7-6-10-29-18(13)16(8-9-25(26,27)28)36-17-11-15(21-14(2)31-33-35(21)4)12-30-19(17)22-23(36)20(24(37)38-5)32-34(22)3/h6-7,9,11-12,16,32H,8,10H2,1-5H3,(H,38,39);6-7,10-12,16H,8-9H2,1-5H3.
What are the key properties of 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate?
6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate has a molecular weight of 1067.07 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyltriazol-4-yl)-1,4-dimethyl-4-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-5H-pyrazolo[4,5-c][1,5]naphthyridine-3-carboxylic acid;methyl 10-(3,5-dimethyltriazol-4-yl)-3-methyl-7-[4,4,4-trifluoro-1-(3-methyl-2-pyridinyl)butyl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-5-carboxylate is sourced from PubChem (CID 175729871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).