[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone

C24H21F3N4O2 — CID 46073442

IUPAC[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C24H21F3N4O2/c25-16-5-3-4-15(12-16)23(32)31-11-8-21-18(14-31)22(29-24(28-21)30-9-1-2-10-30)33-17-6-7-19(26)20(27)13-17/h3-7,12-13H,1-2,8-11,14H2
InChIKeyMROXTZORPCNTMF-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.48
Rot. Bonds4

About [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone

[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone (PubChem CID 46073442) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
PubChem CID46073442
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C24H21F3N4O2/c25-16-5-3-4-15(12-16)23(32)31-11-8-21-18(14-31)22(29-24(28-21)30-9-1-2-10-30)33-17-6-7-19(26)20(27)13-17/h3-7,12-13H,1-2,8-11,14H2
InChIKeyMROXTZORPCNTMF-UHFFFAOYSA-N
XLogP4.48
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-difluorophenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46073455
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
CID 46073849
(3-fluorophenyl)-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050352
[4-(3-fluorophenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 42871270
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methoxyphenyl)methanone
CID 46050294
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291
4-(3,4-difluorophenoxy)-N-ethyl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072958
(2,6-difluorophenyl)-[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073806
(3,4-dichlorophenyl)-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871182
1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073848
[4-(3-fluorophenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 46073394
4-(3,4-difluorophenoxy)-N-(3-methoxyphenyl)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42871016

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone (CID 46073442) is [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCc2nc(N3CCCC3)nc(Oc3ccc(F)c(F)c3)c2C1.
What is the InChIKey of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The InChIKey is MROXTZORPCNTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-16-5-3-4-15(12-16)23(32)31-11-8-21-18(14-31)22(29-24(28-21)30-9-1-2-10-30)33-17-6-7-19(26)20(27)13-17/h3-7,12-13H,1-2,8-11,14H2.
What are the key properties of [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone has a molecular weight of 454.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 46073442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).