4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one

C22H17F5N4O — CID 165386640

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESC#C[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C22H17F5N4O/c1-3-15(12-5-4-6-14(18(12)23)21(2,26)27)30-19-13-10-31(22(7-8-22)20(24)25)17(32)9-16(13)28-11-29-19/h1,4-6,9-11,15,20H,7-8H2,2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyCETMLJMNRRMHRO-OAHLLOKOSA-N
MW448.40 g/mol
LogP4.58
Rot. Bonds6

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (PubChem CID 165386640) has the molecular formula C22H17F5N4O and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
PubChem CID165386640
Molecular FormulaC22H17F5N4O
Molecular Weight448.40 g/mol
Exact Mass448.13
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
SMILESC#C[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(C)(F)F)c1F
InChIInChI=1S/C22H17F5N4O/c1-3-15(12-5-4-6-14(18(12)23)21(2,26)27)30-19-13-10-31(22(7-8-22)20(24)25)17(32)9-16(13)28-11-29-19/h1,4-6,9-11,15,20H,7-8H2,2H3,(H,28,29,30)/t15-/m1/s1
InChIKeyCETMLJMNRRMHRO-OAHLLOKOSA-N
XLogP4.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 138750782
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
4-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methylamino]-6-[1-(fluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one
CID 155431501
4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]-6-(oxan-4-yl)pyrido[4,3-d]pyrimidin-7-one
CID 165386721
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(fluoromethyl)cyclopropyl]-8-methylpyrido[4,3-d]pyrimidin-7-one
CID 138750828
4-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-6-[1-(difluoromethyl)cyclopropyl]-2-methylpyrido[3,4-d]pyridazine-1,7-dione
CID 174223974
6-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 175791442
4-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)prop-2-ynyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 165386618
4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorobut-3-enyl)pyrido[4,3-d]pyrimidin-7-one
CID 155479410
6-[1-(difluoromethyl)cyclopropyl]-4-[[(R)-[3-(difluoromethyl)-2-methylphenyl]-hydroxymethyl]amino]-2-methylpyrido[4,3-d]pyrimidin-7-one
CID 155431346
6-[1-(difluoromethyl)cyclopropyl]-1-methyl-4-[1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynylimino]pyrido[4,3-d]pyrimidin-7-one
CID 174240651

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one (CID 165386640) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is C#C[C@@H](Nc1ncnc2cc(=O)n(C3(C(F)F)CC3)cc12)c1cccc(C(C)(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CETMLJMNRRMHRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17F5N4O/c1-3-15(12-5-4-6-14(18(12)23)21(2,26)27)30-19-13-10-31(22(7-8-22)20(24)25)17(32)9-16(13)28-11-29-19/h1,4-6,9-11,15,20H,7-8H2,2H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 448.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-[1-(difluoromethyl)cyclopropyl]pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 165386640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).