N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H23F4N7O — CID 86342696

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](F)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H23F4N7O/c26-18-6-8-35(13-18)21-4-2-16(11-32-21)12-36-14-20(22(34-36)25(27,28)29)24(37)33-10-15-1-3-19-17(9-15)5-7-31-23(19)30/h1-5,7,9,11,14,18H,6,8,10,12-13H2,(H2,30,31)(H,33,37)/t18-/m1/s1
InChIKeyHEUBVBUOFPIUJA-GOSISDBHSA-N
MW513.50 g/mol
LogP3.95
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342696) has the molecular formula C25H23F4N7O and a molecular weight of 513.50 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342696
Molecular FormulaC25H23F4N7O
Molecular Weight513.50 g/mol
Exact Mass513.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](F)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H23F4N7O/c26-18-6-8-35(13-18)21-4-2-16(11-32-21)12-36-14-20(22(34-36)25(27,28)29)24(37)33-10-15-1-3-19-17(9-15)5-7-31-23(19)30/h1-5,7,9,11,14,18H,6,8,10,12-13H2,(H2,30,31)(H,33,37)/t18-/m1/s1
InChIKeyHEUBVBUOFPIUJA-GOSISDBHSA-N
XLogP3.95
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 58081298
(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(2-methylpyridin-4-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 147934765
7-[(2-Methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 153238800
2-[(4-Ethylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
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7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572325
7-[(2-Methylimidazol-1-yl)methyl]-2-[(6-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572508

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342696) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](F)C5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HEUBVBUOFPIUJA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H23F4N7O/c26-18-6-8-35(13-18)21-4-2-16(11-32-21)12-36-14-20(22(34-36)25(27,28)29)24(37)33-10-15-1-3-19-17(9-15)5-7-31-23(19)30/h1-5,7,9,11,14,18H,6,8,10,12-13H2,(H2,30,31)(H,33,37)/t18-/m1/s1.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 3.95, 6 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-[[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).