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

C26H26F3N7O — CID 86342697

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1CCCN1c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C26H26F3N7O/c1-16-3-2-10-36(16)22-7-5-18(13-32-22)14-35-15-21(23(34-35)26(27,28)29)25(37)33-12-17-4-6-20-19(11-17)8-9-31-24(20)30/h4-9,11,13,15-16H,2-3,10,12,14H2,1H3,(H2,30,31)(H,33,37)/t16-/m0/s1
InChIKeyDSSWHEZOLVGIOD-INIZCTEOSA-N
MW509.54 g/mol
LogP4.39
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342697) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342697
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1CCCN1c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C26H26F3N7O/c1-16-3-2-10-36(16)22-7-5-18(13-32-22)14-35-15-21(23(34-35)26(27,28)29)25(37)33-12-17-4-6-20-19(11-17)8-9-31-24(20)30/h4-9,11,13,15-16H,2-3,10,12,14H2,1H3,(H2,30,31)(H,33,37)/t16-/m0/s1
InChIKeyDSSWHEZOLVGIOD-INIZCTEOSA-N
XLogP4.39
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.39
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]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342697) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H]1CCCN1c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DSSWHEZOLVGIOD-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-16-3-2-10-36(16)22-7-5-18(13-32-22)14-35-15-21(23(34-35)26(27,28)29)25(37)33-12-17-4-6-20-19(11-17)8-9-31-24(20)30/h4-9,11,13,15-16H,2-3,10,12,14H2,1H3,(H2,30,31)(H,33,37)/t16-/m0/s1.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 4.39, 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-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).