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

C24H23F3N6O3 — CID 129017320

IUPAC[1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C24H23F3N6O3/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)36-23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34)
InChIKeyISHUYJMDTRHDIR-UHFFFAOYSA-N
MW500.48 g/mol
LogP4.55
Rot. Bonds8

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

[1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017320) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017320
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name[1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1
InChIInChI=1S/C24H23F3N6O3/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)36-23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34)
InChIKeyISHUYJMDTRHDIR-UHFFFAOYSA-N
XLogP4.55
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017320) is [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is CCCOc1ccc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C(F)(F)F)n2)cn1.
What is the InChIKey of [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is ISHUYJMDTRHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-2-9-35-20-6-4-16(12-30-20)13-33-14-19(21(32-33)24(25,26)27)36-23(34)31-11-15-3-5-18-17(10-15)7-8-29-22(18)28/h3-8,10,12,14H,2,9,11,13H2,1H3,(H2,28,29)(H,31,34).
What are the key properties of [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 500.48 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).