4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one

C20H18F4N4O — CID 138750790

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F4N4O/c1-10(13-3-2-4-14(18(13)22)19(23)24)27-20-15-8-28(12-5-11(21)6-12)17(29)7-16(15)25-9-26-20/h2-4,7-12,19H,5-6H2,1H3,(H,25,26,27)/t10-,11?,12?/m1/s1
InChIKeyUPPJSQLSZZMFNI-VOMCLLRMSA-N
MW406.38 g/mol
LogP4.71
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750790) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID138750790
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C20H18F4N4O/c1-10(13-3-2-4-14(18(13)22)19(23)24)27-20-15-8-28(12-5-11(21)6-12)17(29)7-16(15)25-9-26-20/h2-4,7-12,19H,5-6H2,1H3,(H,25,26,27)/t10-,11?,12?/m1/s1
InChIKeyUPPJSQLSZZMFNI-VOMCLLRMSA-N
XLogP4.71
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one (CID 138750790) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2cc(=O)n(C3CC(F)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is UPPJSQLSZZMFNI-VOMCLLRMSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-10(13-3-2-4-14(18(13)22)19(23)24)27-20-15-8-28(12-5-11(21)6-12)17(29)7-16(15)25-9-26-20/h2-4,7-12,19H,5-6H2,1H3,(H,25,26,27)/t10-,11?,12?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 406.38 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluorocyclobutyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).