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

C25H24F3N7O — CID 86342511

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccnc(N5CCCC5)c4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-13-16-3-4-19-18(11-16)6-8-31-23(19)29)15-35(33-22)14-17-5-7-30-21(12-17)34-9-1-2-10-34/h3-8,11-12,15H,1-2,9-10,13-14H2,(H2,29,31)(H,32,36)
InChIKeyDAOSBZHACYXGLP-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.01
Rot. Bonds6

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342511) 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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342511
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccnc(N5CCCC5)c4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-13-16-3-4-19-18(11-16)6-8-31-23(19)29)15-35(33-22)14-17-5-7-30-21(12-17)34-9-1-2-10-34/h3-8,11-12,15H,1-2,9-10,13-14H2,(H2,29,31)(H,32,36)
InChIKeyDAOSBZHACYXGLP-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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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342511) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccnc(N5CCCC5)c4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DAOSBZHACYXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c26-25(27,28)22-20(24(36)32-13-16-3-4-19-18(11-16)6-8-31-23(19)29)15-35(33-22)14-17-5-7-30-21(12-17)34-9-1-2-10-34/h3-8,11-12,15H,1-2,9-10,13-14H2,(H2,29,31)(H,32,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(2-pyrrolidin-1-yl-4-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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).