6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

C26H23Cl2F3N4O2 — CID 57378578

IUPAC6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
SMILESC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl
InChIInChI=1S/C26H22ClF3N4O2.ClH/c1-3-13-34-24(36)21-15-33(23(35)18-6-10-20(27)11-7-18)14-12-22(21)32-25(34)31-16(2)17-4-8-19(9-5-17)26(28,29)30;/h1,4-11,16H,12-15H2,2H3,(H,31,32);1H/t16-;/m0./s1
InChIKeyMIDAYWMQHTVYSD-NTISSMGPSA-N
MW551.40 g/mol
LogP5.34
Rot. Bonds5

About 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride (PubChem CID 57378578) has the molecular formula C26H23Cl2F3N4O2 and a molecular weight of 551.40 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
PubChem CID57378578
Molecular FormulaC26H23Cl2F3N4O2
Molecular Weight551.40 g/mol
Exact Mass550.12
IUPAC Name6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
SMILESC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl
InChIInChI=1S/C26H22ClF3N4O2.ClH/c1-3-13-34-24(36)21-15-33(23(35)18-6-10-20(27)11-7-18)14-12-22(21)32-25(34)31-16(2)17-4-8-19(9-5-17)26(28,29)30;/h1,4-11,16H,12-15H2,2H3,(H,31,32);1H/t16-;/m0./s1
InChIKeyMIDAYWMQHTVYSD-NTISSMGPSA-N
XLogP5.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.40
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The IUPAC name of 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride (CID 57378578) is 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride is C#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2.Cl.
What is the InChIKey of 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
The InChIKey is MIDAYWMQHTVYSD-NTISSMGPSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2.ClH/c1-3-13-34-24(36)21-15-33(23(35)18-6-10-20(27)11-7-18)14-12-22(21)32-25(34)31-16(2)17-4-8-19(9-5-17)26(28,29)30;/h1,4-11,16H,12-15H2,2H3,(H,31,32);1H/t16-;/m0./s1.
What are the key properties of 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride?
6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride has a molecular weight of 551.40 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3-prop-2-ynyl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 57378578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).