3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride

C25H22ClF4N5O3 — CID 68758019

IUPAC3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride
SMILESCOn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2.Cl
InChIInChI=1S/C25H21F4N5O3.ClH/c1-37-34-23(36)19-14-33(22(35)18-7-4-16(13-30)12-20(18)26)11-9-21(19)32-24(34)31-10-8-15-2-5-17(6-3-15)25(27,28)29;/h2-7,12H,8-11,14H2,1H3,(H,31,32);1H
InChIKeyNKSRKPHHOMGXLT-UHFFFAOYSA-N
MW551.93 g/mol
LogP3.61
Rot. Bonds6

About 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride

3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride (PubChem CID 68758019) has the molecular formula C25H22ClF4N5O3 and a molecular weight of 551.93 g/mol. Its IUPAC name is 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride
PubChem CID68758019
Molecular FormulaC25H22ClF4N5O3
Molecular Weight551.93 g/mol
Exact Mass551.13
IUPAC Name3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride
SMILESCOn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2.Cl
InChIInChI=1S/C25H21F4N5O3.ClH/c1-37-34-23(36)19-14-33(22(35)18-7-4-16(13-30)12-20(18)26)11-9-21(19)32-24(34)31-10-8-15-2-5-17(6-3-15)25(27,28)29;/h2-7,12H,8-11,14H2,1H3,(H,31,32);1H
InChIKeyNKSRKPHHOMGXLT-UHFFFAOYSA-N
XLogP3.61
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.93
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride?
The IUPAC name of 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride (CID 68758019) is 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride is COn1c(NCCc2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2.Cl.
What is the InChIKey of 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride?
The InChIKey is NKSRKPHHOMGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O3.ClH/c1-37-34-23(36)19-14-33(22(35)18-7-4-16(13-30)12-20(18)26)11-9-21(19)32-24(34)31-10-8-15-2-5-17(6-3-15)25(27,28)29;/h2-7,12H,8-11,14H2,1H3,(H,31,32);1H.
What are the key properties of 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride?
3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride has a molecular weight of 551.93 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-methoxy-4-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile;hydrochloride is sourced from PubChem (CID 68758019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).