2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one

C28H27F6N7O4 — CID 169118861

IUPAC2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4cnc(N5CCOCC5)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C28H27F6N7O4/c29-20-11-18-16(10-19(20)21-12-36-23(14-35-21)40-6-8-44-9-7-40)3-5-41(26(18)43)4-1-2-17(15-45-27(30)31)38-22-13-37-39-25(42)24(22)28(32,33)34/h3,5,10-14,17,27H,1-2,4,6-9,15H2,(H2,38,39,42)/t17-/m1/s1
InChIKeyDBOZRPMSWFCNKI-QGZVFWFLSA-N
MW639.56 g/mol
LogP4.04
Rot. Bonds11

About 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one

2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one (PubChem CID 169118861) has the molecular formula C28H27F6N7O4 and a molecular weight of 639.56 g/mol. Its IUPAC name is 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one
PubChem CID169118861
Molecular FormulaC28H27F6N7O4
Molecular Weight639.56 g/mol
Exact Mass639.20
IUPAC Name2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4cnc(N5CCOCC5)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
InChIInChI=1S/C28H27F6N7O4/c29-20-11-18-16(10-19(20)21-12-36-23(14-35-21)40-6-8-44-9-7-40)3-5-41(26(18)43)4-1-2-17(15-45-27(30)31)38-22-13-37-39-25(42)24(22)28(32,33)34/h3,5,10-14,17,27H,1-2,4,6-9,15H2,(H2,38,39,42)/t17-/m1/s1
InChIKeyDBOZRPMSWFCNKI-QGZVFWFLSA-N
XLogP4.04
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one with MolForge

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
8-[[4-fluoro-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122607
4-[[3,4-difluoro-5-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145949586
4-[[3-[4-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155531582
4-[[3-[4-[4-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155551208
N-[4-methyl-3-(6-morpholin-4-ylpyrazin-2-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90409447
N-[[6-(Morpholin-4-yl)pyridin-3-yl]methyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 17488605
[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenyl]-morpholin-4-ylmethanone
CID 90313736
[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]phenyl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 90314816
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide
CID 118045909
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-(2,2-difluoro-1-phenylethyl)-2-fluorobenzamide
CID 118054692

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one?
The IUPAC name of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one (CID 169118861) is 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one is O=c1[nH]ncc(N[C@H](CCCn2ccc3cc(-c4cnc(N5CCOCC5)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one?
The InChIKey is DBOZRPMSWFCNKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27F6N7O4/c29-20-11-18-16(10-19(20)21-12-36-23(14-35-21)40-6-8-44-9-7-40)3-5-41(26(18)43)4-1-2-17(15-45-27(30)31)38-22-13-37-39-25(42)24(22)28(32,33)34/h3,5,10-14,17,27H,1-2,4,6-9,15H2,(H2,38,39,42)/t17-/m1/s1.
What are the key properties of 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one?
2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one has a molecular weight of 639.56 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-(5-morpholin-4-ylpyrazin-2-yl)isoquinolin-1-one is sourced from PubChem (CID 169118861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).