3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C23H20F5N5O — CID 18456533

IUPAC3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESNC(CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2
InChIKeyGBENEGAQSRUOPH-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.68
Rot. Bonds5

About 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 18456533) has the molecular formula C23H20F5N5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID18456533
Molecular FormulaC23H20F5N5O
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESNC(CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F
InChIInChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2
InChIKeyGBENEGAQSRUOPH-UHFFFAOYSA-N
XLogP3.68
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10200270
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
CID 23645938
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-ethenyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 131738206
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 58622388
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
CID 158988484
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
CID 10403178
7-[(3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine-3-carboxylic acid
CID 69224492
(3R)-3-amino-1-[1-(6-amino-3-pyridinyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44516186
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetaldehyde
CID 161062573
3-amino-4-(2-fluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 20628254

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 18456533) is 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is NC(CC(=O)N1CCc2cnc(-c3ccc(C(F)(F)F)nc3)nc2C1)Cc1cc(F)ccc1F.
What is the InChIKey of 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is GBENEGAQSRUOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O/c24-16-2-3-18(25)15(7-16)8-17(29)9-21(34)33-6-5-13-10-31-22(32-19(13)12-33)14-1-4-20(30-11-14)23(26,27)28/h1-4,7,10-11,17H,5-6,8-9,12,29H2.
What are the key properties of 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 477.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-difluorophenyl)-1-[2-[6-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 18456533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).