N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

C42H44F4N8O5 — CID 166033715

IUPACN-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C(F)(F)F
InChIInChI=1S/C42H44F4N8O5/c1-3-36(56)49-32-20-27(6-7-34(32)53-15-14-52(22-35(53)42(44,45)46)28-10-16-59-17-11-28)48-38-41(58)51(2)21-33(50-38)29-8-12-47-39(30(29)23-55)54-13-9-25-18-26(24-4-5-24)19-31(43)37(25)40(54)57/h3,6-8,12,18-21,24,28,35,55H,1,4-5,9-11,13-17,22-23H2,2H3,(H,48,50)(H,49,56)
InChIKeyXEYJPANNSKJKMI-UHFFFAOYSA-N
MW816.86 g/mol
LogP5.65
Rot. Bonds10

About N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 166033715) has the molecular formula C42H44F4N8O5 and a molecular weight of 816.86 g/mol. Its IUPAC name is N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID166033715
Molecular FormulaC42H44F4N8O5
Molecular Weight816.86 g/mol
Exact Mass816.34
IUPAC NameN-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C(F)(F)F
InChIInChI=1S/C42H44F4N8O5/c1-3-36(56)49-32-20-27(6-7-34(32)53-15-14-52(22-35(53)42(44,45)46)28-10-16-59-17-11-28)48-38-41(58)51(2)21-33(50-38)29-8-12-47-39(30(29)23-55)54-13-9-25-18-26(24-4-5-24)19-31(43)37(25)40(54)57/h3,6-8,12,18-21,24,28,35,55H,1,4-5,9-11,13-17,22-23H2,2H3,(H,48,50)(H,49,56)
InChIKeyXEYJPANNSKJKMI-UHFFFAOYSA-N
XLogP5.65
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.86
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 166033715) is N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCc5cc(C6CC6)cc(F)c5C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCOCC2)CC1C(F)(F)F.
What is the InChIKey of N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is XEYJPANNSKJKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F4N8O5/c1-3-36(56)49-32-20-27(6-7-34(32)53-15-14-52(22-35(53)42(44,45)46)28-10-16-59-17-11-28)48-38-41(58)51(2)21-33(50-38)29-8-12-47-39(30(29)23-55)54-13-9-25-18-26(24-4-5-24)19-31(43)37(25)40(54)57/h3,6-8,12,18-21,24,28,35,55H,1,4-5,9-11,13-17,22-23H2,2H3,(H,48,50)(H,49,56).
What are the key properties of N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide?
N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 816.86 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[2-(6-cyclopropyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-[4-(oxan-4-yl)-2-(trifluoromethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166033715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).