6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile

C25H21F4N7O2 — CID 169119105

IUPAC6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile
SMILESC[C@@H](CCCn1ccc2cc(-c3nc(N)ccc3C#N)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F4N7O2/c1-13(33-19-12-32-35-23(37)21(19)25(27,28)29)3-2-7-36-8-6-14-9-17(18(26)10-16(14)24(36)38)22-15(11-30)4-5-20(31)34-22/h4-6,8-10,12-13H,2-3,7H2,1H3,(H2,31,34)(H2,33,35,37)/t13-/m0/s1
InChIKeyRPCMCDXWYDUWEG-ZDUSSCGKSA-N
MW527.48 g/mol
LogP4.04
Rot. Bonds7

About 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile

6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile (PubChem CID 169119105) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile
PubChem CID169119105
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile
SMILESC[C@@H](CCCn1ccc2cc(-c3nc(N)ccc3C#N)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H21F4N7O2/c1-13(33-19-12-32-35-23(37)21(19)25(27,28)29)3-2-7-36-8-6-14-9-17(18(26)10-16(14)24(36)38)22-15(11-30)4-5-20(31)34-22/h4-6,8-10,12-13H,2-3,7H2,1H3,(H2,31,34)(H2,33,35,37)/t13-/m0/s1
InChIKeyRPCMCDXWYDUWEG-ZDUSSCGKSA-N
XLogP4.04
TPSA142.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
2-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 145951891
4-[[4-[2-Fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653546
4-[[4-(6-Amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653861
4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863
4-[[4-[6-(Dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653864
2-[4-[3-[difluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 127037776
2-[4-[3-[fluoro-(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 127037779
6-[4-[2,3-difluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-2-carbonitrile
CID 145956805
(S)-2-fluoro-4-(5-hydroxy-1-(5-(3-(methyl(2,2,2-trifluoroethyl)amino)piperidine-1-carbonyl)pyridin-2-yl)-1H-pyrazol-4-yl)-3-methylbenzonitrile
CID 117600667
(R)-4-(1-(5-(3-((2,2-difluoroethyl)(methyl)amino)piperidine-1-carbonyl)pyridin-2-yl)-5-hydroxy-1H-pyrazol-4-yl)-2-fluoro-3-methylbenzonitrile
CID 117600710
US10407409, Example 302
CID 117601530

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile (CID 169119105) is 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile is C[C@@H](CCCn1ccc2cc(-c3nc(N)ccc3C#N)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile?
The InChIKey is RPCMCDXWYDUWEG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c1-13(33-19-12-32-35-23(37)21(19)25(27,28)29)3-2-7-36-8-6-14-9-17(18(26)10-16(14)24(36)38)22-15(11-30)4-5-20(31)34-22/h4-6,8-10,12-13H,2-3,7H2,1H3,(H2,31,34)(H2,33,35,37)/t13-/m0/s1.
What are the key properties of 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile?
6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile has a molecular weight of 527.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169119105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).