[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

C27H30FN7O2 — CID 129017361

IUPAC[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCN(CC)c1ncc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F
InChIInChI=1S/C27H30FN7O2/c1-3-34(4-2)26-22(28)12-18(14-31-26)15-35-16-23(24(33-35)19-6-7-19)37-27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36)
InChIKeyVASUZRNILQIFRN-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.61
Rot. Bonds9

About [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate

[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (PubChem CID 129017361) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
PubChem CID129017361
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
SMILESCCN(CC)c1ncc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F
InChIInChI=1S/C27H30FN7O2/c1-3-34(4-2)26-22(28)12-18(14-31-26)15-35-16-23(24(33-35)19-6-7-19)37-27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36)
InChIKeyVASUZRNILQIFRN-UHFFFAOYSA-N
XLogP4.61
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The IUPAC name of [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate (CID 129017361) is [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The canonical SMILES for [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is CCN(CC)c1ncc(Cn2cc(OC(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F.
What is the InChIKey of [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
The InChIKey is VASUZRNILQIFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-3-34(4-2)26-22(28)12-18(14-31-26)15-35-16-23(24(33-35)19-6-7-19)37-27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36).
What are the key properties of [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate?
[3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate has a molecular weight of 503.58 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazol-4-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 129017361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).