(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C25H22F2N4O3 — CID 171786492

IUPAC(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(=O)O)nc(C)nc4c3F)c12
InChIInChI=1S/C25H22F2N4O3/c1-3-15-18(26)7-6-13-9-14(32)10-16(20(13)15)22-21(27)23-17(11-28-22)24(30-12(2)29-23)31-8-4-5-19(31)25(33)34/h6-7,9-11,19,32H,3-5,8H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyDUFQHNZLECUBKS-IBGZPJMESA-N
MW464.47 g/mol
LogP4.75
Rot. Bonds4

About (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 171786492) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID171786492
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(=O)O)nc(C)nc4c3F)c12
InChIInChI=1S/C25H22F2N4O3/c1-3-15-18(26)7-6-13-9-14(32)10-16(20(13)15)22-21(27)23-17(11-28-22)24(30-12(2)29-23)31-8-4-5-19(31)25(33)34/h6-7,9-11,19,32H,3-5,8H2,1-2H3,(H,33,34)/t19-/m0/s1
InChIKeyDUFQHNZLECUBKS-IBGZPJMESA-N
XLogP4.75
TPSA99.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-ethyl-6-fluoro-4-[8-fluoro-2-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171786603
5-ethyl-6-fluoro-4-(8-fluoro-2-methyl-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 171786241
(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;propane
CID 171786062
(1R,4R)-5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 171786113
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]azepan-3-ol
CID 167120011
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 167120127
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175744919
4-[4-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 175635049
(3R)-1-[2-(3-amino-3-methylazetidin-1-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175977774
5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184959
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4,4-difluoropiperidin-3-ol
CID 167119894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 171786492) is (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H]5C(=O)O)nc(C)nc4c3F)c12.
What is the InChIKey of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is DUFQHNZLECUBKS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-3-15-18(26)7-6-13-9-14(32)10-16(20(13)15)22-21(27)23-17(11-28-22)24(30-12(2)29-23)31-8-4-5-19(31)25(33)34/h6-7,9-11,19,32H,3-5,8H2,1-2H3,(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171786492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).