N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H23F3N6O2 — CID 135120937

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)Oc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)ccn1
InChIInChI=1S/C24H23F3N6O2/c1-14(2)35-20-10-16(5-7-29-20)12-33-13-19(21(32-33)24(25,26)27)23(34)31-11-15-3-4-18-17(9-15)6-8-30-22(18)28/h3-10,13-14H,11-12H2,1-2H3,(H2,28,30)(H,31,34)
InChIKeyPDSPJKUKZKXBMC-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.19
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 135120937) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID135120937
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)Oc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)ccn1
InChIInChI=1S/C24H23F3N6O2/c1-14(2)35-20-10-16(5-7-29-20)12-33-13-19(21(32-33)24(25,26)27)23(34)31-11-15-3-4-18-17(9-15)6-8-30-22(18)28/h3-10,13-14H,11-12H2,1-2H3,(H2,28,30)(H,31,34)
InChIKeyPDSPJKUKZKXBMC-UHFFFAOYSA-N
XLogP4.19
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56835923
4-(1-methylpiperidin-4-yl)oxy-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 132056693
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 56835798
N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
CID 58081227
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(6-methoxynaphthalen-2-yl)methyl]pyrazole-4-carboxamide
CID 58081299
N-[3-fluoro-4-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 71261869
N-[3-fluoro-4-[(2-oxo-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-5-yl)oxy]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71261882
US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
6-(3-methylpyrazol-1-yl)-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463750
2-[2-(dimethylamino)ethoxy]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056508

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 135120937) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)Oc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)ccn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PDSPJKUKZKXBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-14(2)35-20-10-16(5-7-29-20)12-33-13-19(21(32-33)24(25,26)27)23(34)31-11-15-3-4-18-17(9-15)6-8-30-22(18)28/h3-10,13-14H,11-12H2,1-2H3,(H2,28,30)(H,31,34).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 484.48 g/mol, XLogP of 4.19, 7 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]-1-[(2-propan-2-yloxy-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 135120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).