3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

C27H28F3N7O2 — CID 162779164

IUPAC3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C)nn2)c(CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2C(F)F)c1F
InChIInChI=1S/C27H28F3N7O2/c1-16-12-37(34-32-16)22-6-7-23(39-3)24(28)20(22)11-31-27(38)21-15-36(33-25(21)26(29)30)13-17-4-5-18-8-9-35(2)14-19(18)10-17/h4-7,10,12,15,26H,8-9,11,13-14H2,1-3H3,(H,31,38)
InChIKeyMULIJFMSCBKFHB-UHFFFAOYSA-N
MW539.56 g/mol
LogP3.82
Rot. Bonds8

About 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779164) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
PubChem CID162779164
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-n2cc(C)nn2)c(CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2C(F)F)c1F
InChIInChI=1S/C27H28F3N7O2/c1-16-12-37(34-32-16)22-6-7-23(39-3)24(28)20(22)11-31-27(38)21-15-36(33-25(21)26(29)30)13-17-4-5-18-8-9-35(2)14-19(18)10-17/h4-7,10,12,15,26H,8-9,11,13-14H2,1-3H3,(H,31,38)
InChIKeyMULIJFMSCBKFHB-UHFFFAOYSA-N
XLogP3.82
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (CID 162779164) is 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is COc1ccc(-n2cc(C)nn2)c(CNC(=O)c2cn(Cc3ccc4c(c3)CN(C)CC4)nc2C(F)F)c1F.
What is the InChIKey of 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is MULIJFMSCBKFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-16-12-37(34-32-16)22-6-7-23(39-3)24(28)20(22)11-31-27(38)21-15-36(33-25(21)26(29)30)13-17-4-5-18-8-9-35(2)14-19(18)10-17/h4-7,10,12,15,26H,8-9,11,13-14H2,1-3H3,(H,31,38).
What are the key properties of 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 539.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).