N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H25F2N7O — CID 86345290

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)F)n3)cc2)c1
InChIInChI=1S/C27H25F2N7O/c1-17-11-33-35(13-17)14-18-2-4-19(5-3-18)15-36-16-23(24(34-36)25(28)29)27(37)32-12-20-6-7-22-21(10-20)8-9-31-26(22)30/h2-11,13,16,25H,12,14-15H2,1H3,(H2,30,31)(H,32,37)
InChIKeyVOHVWMYNYDPMER-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.48
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86345290) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86345290
Molecular FormulaC27H25F2N7O
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)F)n3)cc2)c1
InChIInChI=1S/C27H25F2N7O/c1-17-11-33-35(13-17)14-18-2-4-19(5-3-18)15-36-16-23(24(34-36)25(28)29)27(37)32-12-20-6-7-22-21(10-20)8-9-31-26(22)30/h2-11,13,16,25H,12,14-15H2,1H3,(H2,30,31)(H,32,37)
InChIKeyVOHVWMYNYDPMER-UHFFFAOYSA-N
XLogP4.48
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86345290) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)F)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is VOHVWMYNYDPMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-17-11-33-35(13-17)14-18-2-4-19(5-3-18)15-36-16-23(24(34-36)25(28)29)27(37)32-12-20-6-7-22-21(10-20)8-9-31-26(22)30/h2-11,13,16,25H,12,14-15H2,1H3,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-(difluoromethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86345290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).