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

C25H24F3N7O — CID 86280656

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-12-16-3-5-19-18(11-16)7-8-30-23(19)29)15-35(33-22)14-17-4-6-21(31-13-17)34-9-1-2-10-34/h3-8,11,13,15H,1-2,9-10,12,14H2,(H2,29,30)(H,32,36)
InChIKeySLRCFYCDNOSNHM-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.01
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86280656) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86280656
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-12-16-3-5-19-18(11-16)7-8-30-23(19)29)15-35(33-22)14-17-4-6-21(31-13-17)34-9-1-2-10-34/h3-8,11,13,15H,1-2,9-10,12,14H2,(H2,29,30)(H,32,36)
InChIKeySLRCFYCDNOSNHM-UHFFFAOYSA-N
XLogP4.01
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(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
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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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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
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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86280656) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SLRCFYCDNOSNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-12-16-3-5-19-18(11-16)7-8-30-23(19)29)15-35(33-22)14-17-4-6-21(31-13-17)34-9-1-2-10-34/h3-8,11,13,15H,1-2,9-10,12,14H2,(H2,29,30)(H,32,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.01, 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-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86280656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).