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

C26H26F3N7O — CID 86342887

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1CCN(c2cc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)ccn2)C1
InChIInChI=1S/C26H26F3N7O/c1-16-6-9-35(13-16)22-11-18(4-7-31-22)14-36-15-21(23(34-36)26(27,28)29)25(37)33-12-17-2-3-20-19(10-17)5-8-32-24(20)30/h2-5,7-8,10-11,15-16H,6,9,12-14H2,1H3,(H2,30,32)(H,33,37)/t16-/m0/s1
InChIKeySCXKYBZCYMWSLK-INIZCTEOSA-N
MW509.54 g/mol
LogP4.25
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342887) 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-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342887
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H]1CCN(c2cc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)ccn2)C1
InChIInChI=1S/C26H26F3N7O/c1-16-6-9-35(13-16)22-11-18(4-7-31-22)14-36-15-21(23(34-36)26(27,28)29)25(37)33-12-17-2-3-20-19(10-17)5-8-32-24(20)30/h2-5,7-8,10-11,15-16H,6,9,12-14H2,1H3,(H2,30,32)(H,33,37)/t16-/m0/s1
InChIKeySCXKYBZCYMWSLK-INIZCTEOSA-N
XLogP4.25
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 ≤ 54.25
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-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342887) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H]1CCN(c2cc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(F)(F)F)n3)ccn2)C1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SCXKYBZCYMWSLK-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-16-6-9-35(13-16)22-11-18(4-7-31-22)14-36-15-21(23(34-36)26(27,28)29)25(37)33-12-17-2-3-20-19(10-17)5-8-32-24(20)30/h2-5,7-8,10-11,15-16H,6,9,12-14H2,1H3,(H2,30,32)(H,33,37)/t16-/m0/s1.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 4.25, 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-[[2-[(3S)-3-methylpyrrolidin-1-yl]-4-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).