2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C25H21F5IN6O2P — CID 170390058

IUPAC2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@@H]2CC[C@H](Cn3ccc4cc(-c5ncc(C(F)(F)F)cn5)c(I)cc4c3=O)C2)c1C(F)(F)P
InChIInChI=1S/C25H21F5IN6O2P/c26-24(27,28)14-8-32-21(33-9-14)17-6-13-3-4-37(23(39)16(13)7-18(17)31)11-12-1-2-15(5-12)35-19-10-34-36-22(38)20(19)25(29,30)40/h3-4,6-10,12,15H,1-2,5,11,40H2,(H2,35,36,38)/t12-,15+/m0/s1
InChIKeyGCGZZRLWWDWEBI-SWLSCSKDSA-N
MW690.35 g/mol
LogP5.37
Rot. Bonds6

About 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 170390058) has the molecular formula C25H21F5IN6O2P and a molecular weight of 690.35 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
PubChem CID170390058
Molecular FormulaC25H21F5IN6O2P
Molecular Weight690.35 g/mol
Exact Mass690.04
IUPAC Name2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
SMILESO=c1[nH]ncc(N[C@@H]2CC[C@H](Cn3ccc4cc(-c5ncc(C(F)(F)F)cn5)c(I)cc4c3=O)C2)c1C(F)(F)P
InChIInChI=1S/C25H21F5IN6O2P/c26-24(27,28)14-8-32-21(33-9-14)17-6-13-3-4-37(23(39)16(13)7-18(17)31)11-12-1-2-15(5-12)35-19-10-34-36-22(38)20(19)25(29,30)40/h3-4,6-10,12,15H,1-2,5,11,40H2,(H2,35,36,38)/t12-,15+/m0/s1
InChIKeyGCGZZRLWWDWEBI-SWLSCSKDSA-N
XLogP5.37
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.35
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The IUPAC name of 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 170390058) is 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is O=c1[nH]ncc(N[C@@H]2CC[C@H](Cn3ccc4cc(-c5ncc(C(F)(F)F)cn5)c(I)cc4c3=O)C2)c1C(F)(F)P.
What is the InChIKey of 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
The InChIKey is GCGZZRLWWDWEBI-SWLSCSKDSA-N. The full InChI is InChI=1S/C25H21F5IN6O2P/c26-24(27,28)14-8-32-21(33-9-14)17-6-13-3-4-37(23(39)16(13)7-18(17)31)11-12-1-2-15(5-12)35-19-10-34-36-22(38)20(19)25(29,30)40/h3-4,6-10,12,15H,1-2,5,11,40H2,(H2,35,36,38)/t12-,15+/m0/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?
2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 690.35 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-[difluoro(phosphanyl)methyl]-6-oxo-1H-pyridazin-4-yl]amino]cyclopentyl]methyl]-7-iodo-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 170390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).