7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C25H19F5N6O2 — CID 142736888

IUPAC7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H19F5N6O2/c26-14-2-3-16-17(11-14)22(37)35-34-20(16)10-13-1-4-19(27)18(9-13)23(38)36-8-6-15(12-36)32-24-31-7-5-21(33-24)25(28,29)30/h1-5,7,9,11,15H,6,8,10,12H2,(H,35,37)(H,31,32,33)/t15-/m1/s1
InChIKeyIKGXEKYXEJMPRW-OAHLLOKOSA-N
MW530.46 g/mol
LogP3.93
Rot. Bonds5

About 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 142736888) has the molecular formula C25H19F5N6O2 and a molecular weight of 530.46 g/mol. Its IUPAC name is 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID142736888
Molecular FormulaC25H19F5N6O2
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC Name7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C25H19F5N6O2/c26-14-2-3-16-17(11-14)22(37)35-34-20(16)10-13-1-4-19(27)18(9-13)23(38)36-8-6-15(12-36)32-24-31-7-5-21(33-24)25(28,29)30/h1-5,7,9,11,15H,6,8,10,12H2,(H,35,37)(H,31,32,33)/t15-/m1/s1
InChIKeyIKGXEKYXEJMPRW-OAHLLOKOSA-N
XLogP3.93
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 142736888) is 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3cc(F)ccc23)ccc1F)N1CC[C@@H](Nc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is IKGXEKYXEJMPRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H19F5N6O2/c26-14-2-3-16-17(11-14)22(37)35-34-20(16)10-13-1-4-19(27)18(9-13)23(38)36-8-6-15(12-36)32-24-31-7-5-21(33-24)25(28,29)30/h1-5,7,9,11,15H,6,8,10,12H2,(H,35,37)(H,31,32,33)/t15-/m1/s1.
What are the key properties of 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 530.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[4-fluoro-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 142736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).