1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

C22H24F3N5O2 — CID 146202728

IUPAC1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NC2CN(C(=O)c3cc(F)c(F)c(F)c3)C2)cc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H24F3N5O2/c1-10(2)20-21(31)28-19-11(3)26-17(7-16(19)29(20)4)27-13-8-30(9-13)22(32)12-5-14(23)18(25)15(24)6-12/h5-7,10,13,20H,8-9H2,1-4H3,(H,26,27)(H,28,31)
InChIKeyQDYPGNFXTCPUNX-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.16
Rot. Bonds4

About 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one

1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (PubChem CID 146202728) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
PubChem CID146202728
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
SMILESCc1nc(NC2CN(C(=O)c3cc(F)c(F)c(F)c3)C2)cc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H24F3N5O2/c1-10(2)20-21(31)28-19-11(3)26-17(7-16(19)29(20)4)27-13-8-30(9-13)22(32)12-5-14(23)18(25)15(24)6-12/h5-7,10,13,20H,8-9H2,1-4H3,(H,26,27)(H,28,31)
InChIKeyQDYPGNFXTCPUNX-UHFFFAOYSA-N
XLogP3.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)piperidin-4-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203655
4,8-dimethyl-7-propan-2-yl-2-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146194931
4,8-dimethyl-7-propan-2-yl-2-[[1-[5-(trifluoromethyl)thiophene-2-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146203015
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 160841553
(2S)-7-[[1-[(5-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 153444741
(7S)-2-(azetidin-3-ylamino)-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 146195001
7-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-1,5-dimethyl-2-propan-2-yl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146203333
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119564732
(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 160924594
N-[4-[[(7S)-4,7-dimethyl-6-oxo-7,8-dihydro-5H-pteridin-2-yl]amino]cyclohexyl]-3,4,5-trifluorobenzamide
CID 146203360
(7S)-4,8-dimethyl-2-[[1-[2-[(7S)-7-methyl-2-bicyclo[2.2.1]heptanyl]acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202330
(7S)-2-[(1-acetylazetidin-3-yl)methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148652579

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The IUPAC name of 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one (CID 146202728) is 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one.
What is the SMILES notation for 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The canonical SMILES for 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is Cc1nc(NC2CN(C(=O)c3cc(F)c(F)c(F)c3)C2)cc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
The InChIKey is QDYPGNFXTCPUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-10(2)20-21(31)28-19-11(3)26-17(7-16(19)29(20)4)27-13-8-30(9-13)22(32)12-5-14(23)18(25)15(24)6-12/h5-7,10,13,20H,8-9H2,1-4H3,(H,26,27)(H,28,31).
What are the key properties of 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one?
1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one has a molecular weight of 447.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-2-propan-2-yl-7-[[1-(3,4,5-trifluorobenzoyl)azetidin-3-yl]amino]-2,4-dihydropyrido[3,4-b]pyrazin-3-one is sourced from PubChem (CID 146202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).