2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C29H37FN6O2 — CID 163277556

IUPAC2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5F)CC4)c(C)cc3cn2)C1c1cnn(C)c1
InChIInChI=1S/C29H37FN6O2/c1-5-22-26(21-14-32-34(4)15-21)27(22)28(37)33-25-12-19-11-23(18(2)10-20(19)13-31-25)35-6-8-36(9-7-35)29(3)17-38-16-24(29)30/h10-15,22,24,26-27H,5-9,16-17H2,1-4H3,(H,31,33,37)
InChIKeyUXPMWFVVJZPJBY-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.90
Rot. Bonds6

About 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 163277556) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID163277556
Molecular FormulaC29H37FN6O2
Molecular Weight520.65 g/mol
Exact Mass520.30
IUPAC Name2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCCC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5F)CC4)c(C)cc3cn2)C1c1cnn(C)c1
InChIInChI=1S/C29H37FN6O2/c1-5-22-26(21-14-32-34(4)15-21)27(22)28(37)33-25-12-19-11-23(18(2)10-20(19)13-31-25)35-6-8-36(9-7-35)29(3)17-38-16-24(29)30/h10-15,22,24,26-27H,5-9,16-17H2,1-4H3,(H,31,33,37)
InChIKeyUXPMWFVVJZPJBY-UHFFFAOYSA-N
XLogP3.90
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 163277556) is 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CCC1C(C(=O)Nc2cc3cc(N4CCN(C5(C)COCC5F)CC4)c(C)cc3cn2)C1c1cnn(C)c1.
What is the InChIKey of 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is UXPMWFVVJZPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-5-22-26(21-14-32-34(4)15-21)27(22)28(37)33-25-12-19-11-23(18(2)10-20(19)13-31-25)35-6-8-36(9-7-35)29(3)17-38-16-24(29)30/h10-15,22,24,26-27H,5-9,16-17H2,1-4H3,(H,31,33,37).
What are the key properties of 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[6-[4-(4-fluoro-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).