N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide

C29H28FN7O — CID 121366387

IUPACN-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
SMILESCc1cc2c(N)nccc2cc1CNC(=O)c1cn(Cc2ccc(Cn3cc(F)cn3)cc2)c(C2CC2)n1
InChIInChI=1S/C29H28FN7O/c1-18-10-25-22(8-9-32-27(25)31)11-23(18)12-33-29(38)26-17-36(28(35-26)21-6-7-21)14-19-2-4-20(5-3-19)15-37-16-24(30)13-34-37/h2-5,8-11,13,16-17,21H,6-7,12,14-15H2,1H3,(H2,31,32)(H,33,38)
InChIKeyRVBOXLQNHKNIFC-UHFFFAOYSA-N
MW509.59 g/mol
LogP4.56
Rot. Bonds8

About N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide

N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide (PubChem CID 121366387) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
PubChem CID121366387
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC NameN-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide
SMILESCc1cc2c(N)nccc2cc1CNC(=O)c1cn(Cc2ccc(Cn3cc(F)cn3)cc2)c(C2CC2)n1
InChIInChI=1S/C29H28FN7O/c1-18-10-25-22(8-9-32-27(25)31)11-23(18)12-33-29(38)26-17-36(28(35-26)21-6-7-21)14-19-2-4-20(5-3-19)15-37-16-24(30)13-34-37/h2-5,8-11,13,16-17,21H,6-7,12,14-15H2,1H3,(H2,31,32)(H,33,38)
InChIKeyRVBOXLQNHKNIFC-UHFFFAOYSA-N
XLogP4.56
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide (CID 121366387) is N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide is Cc1cc2c(N)nccc2cc1CNC(=O)c1cn(Cc2ccc(Cn3cc(F)cn3)cc2)c(C2CC2)n1.
What is the InChIKey of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is RVBOXLQNHKNIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-18-10-25-22(8-9-32-27(25)31)11-23(18)12-33-29(38)26-17-36(28(35-26)21-6-7-21)14-19-2-4-20(5-3-19)15-37-16-24(30)13-34-37/h2-5,8-11,13,16-17,21H,6-7,12,14-15H2,1H3,(H2,31,32)(H,33,38).
What are the key properties of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide?
N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 121366387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).