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

C27H24N8O — CID 86344933

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C#N)n3)cc2)c1
InChIInChI=1S/C27H24N8O/c1-18-12-32-34(14-18)15-19-2-4-20(5-3-19)16-35-17-24(25(11-28)33-35)27(36)31-13-21-6-7-23-22(10-21)8-9-30-26(23)29/h2-10,12,14,17H,13,15-16H2,1H3,(H2,29,30)(H,31,36)
InChIKeyBDJNNTFQHLXNDS-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.42
Rot. Bonds7

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

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86344933) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86344933
Molecular FormulaC27H24N8O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C#N)n3)cc2)c1
InChIInChI=1S/C27H24N8O/c1-18-12-32-34(14-18)15-19-2-4-20(5-3-19)16-35-17-24(25(11-28)33-35)27(36)31-13-21-6-7-23-22(10-21)8-9-30-26(23)29/h2-10,12,14,17H,13,15-16H2,1H3,(H2,29,30)(H,31,36)
InChIKeyBDJNNTFQHLXNDS-UHFFFAOYSA-N
XLogP3.42
TPSA127.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-aminoisoquinolin-6-yl)methyl]-3-methyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide;hydrochloride
CID 140710996
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86345287
N-[(1-aminoisoquinolin-6-yl)methyl]-3,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120929
N-[(1-aminoisoquinolin-6-yl)methyl]-4-methyl-2-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 140710998
bis(N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);6-(aminomethyl)isoquinolin-1-amine;1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;hydrochloride
CID 162055214
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121366358
N-[(1-aminoisoquinolin-6-yl)methyl]-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 121393180
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[[(2,4-dimethyl-1,3-thiazol-5-yl)-methylamino]methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 135120931
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366383
N-[(1-aminoisoquinolin-6-yl)methyl]-2-[[4-[(5-cyano-2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 118220606
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86342887
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366302

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86344933) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-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-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C#N)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is BDJNNTFQHLXNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-18-12-32-34(14-18)15-19-2-4-20(5-3-19)16-35-17-24(25(11-28)33-35)27(36)31-13-21-6-7-23-22(10-21)8-9-30-26(23)29/h2-10,12,14,17H,13,15-16H2,1H3,(H2,29,30)(H,31,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 476.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyano-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86344933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).