[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

C23H21F3N6O3 — CID 129017311

IUPAC[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C23H21F3N6O3/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)35-22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33)
InChIKeyPOGKTNSDIBIVLY-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.16
Rot. Bonds7

About [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017311) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017311
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C23H21F3N6O3/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)35-22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33)
InChIKeyPOGKTNSDIBIVLY-UHFFFAOYSA-N
XLogP4.16
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017311) is [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is CCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1.
What is the InChIKey of [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is POGKTNSDIBIVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-2-34-19-6-4-15(11-29-19)12-32-13-18(20(31-32)23(24,25)26)35-22(33)30-10-14-3-5-17-16(9-14)7-8-28-21(17)27/h3-9,11,13H,2,10,12H2,1H3,(H2,27,28)(H,30,33).
What are the key properties of [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 486.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-ethoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).