N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C25H23F4N7O — CID 86343084

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)c(F)c4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H23F4N7O/c26-20-10-16(12-32-23(20)35-7-1-2-8-35)13-36-14-19(21(34-36)25(27,28)29)24(37)33-11-15-3-4-18-17(9-15)5-6-31-22(18)30/h3-6,9-10,12,14H,1-2,7-8,11,13H2,(H2,30,31)(H,33,37)
InChIKeyXCDBZZWRWFCHFE-UHFFFAOYSA-N
MW513.50 g/mol
LogP4.14
Rot. Bonds6

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86343084) 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-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86343084
Molecular FormulaC25H23F4N7O
Molecular Weight513.50 g/mol
Exact Mass513.19
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)c(F)c4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C25H23F4N7O/c26-20-10-16(12-32-23(20)35-7-1-2-8-35)13-36-14-19(21(34-36)25(27,28)29)24(37)33-11-15-3-4-18-17(9-15)5-6-31-22(18)30/h3-6,9-10,12,14H,1-2,7-8,11,13H2,(H2,30,31)(H,33,37)
InChIKeyXCDBZZWRWFCHFE-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
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-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86343084) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-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-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4cnc(N5CCCC5)c(F)c4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XCDBZZWRWFCHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O/c26-20-10-16(12-32-23(20)35-7-1-2-8-35)13-36-14-19(21(34-36)25(27,28)29)24(37)33-11-15-3-4-18-17(9-15)5-6-31-22(18)30/h3-6,9-10,12,14H,1-2,7-8,11,13H2,(H2,30,31)(H,33,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 4.14, 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-[(5-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86343084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).