2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid

C29H28ClFN4O4 — CID 134296746

IUPAC2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCc4cnc(CC(=O)O)nc4C3(C)C)oc12
InChIInChI=1S/C29H28ClFN4O4/c1-28(2,3)17-11-20(15-6-7-18(30)19(31)10-15)33-21-12-22(39-25(17)21)27(38)35-9-8-16-14-32-23(13-24(36)37)34-26(16)29(35,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,36,37)
InChIKeyWYYWRGKZAUEGKW-UHFFFAOYSA-N
MW551.02 g/mol
LogP5.94
Rot. Bonds4

About 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid

2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid (PubChem CID 134296746) has the molecular formula C29H28ClFN4O4 and a molecular weight of 551.02 g/mol. Its IUPAC name is 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid
PubChem CID134296746
Molecular FormulaC29H28ClFN4O4
Molecular Weight551.02 g/mol
Exact Mass550.18
IUPAC Name2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCc4cnc(CC(=O)O)nc4C3(C)C)oc12
InChIInChI=1S/C29H28ClFN4O4/c1-28(2,3)17-11-20(15-6-7-18(30)19(31)10-15)33-21-12-22(39-25(17)21)27(38)35-9-8-16-14-32-23(13-24(36)37)34-26(16)29(35,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,36,37)
InChIKeyWYYWRGKZAUEGKW-UHFFFAOYSA-N
XLogP5.94
TPSA109.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid (CID 134296746) is 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCc4cnc(CC(=O)O)nc4C3(C)C)oc12.
What is the InChIKey of 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid?
The InChIKey is WYYWRGKZAUEGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O4/c1-28(2,3)17-11-20(15-6-7-18(30)19(31)10-15)33-21-12-22(39-25(17)21)27(38)35-9-8-16-14-32-23(13-24(36)37)34-26(16)29(35,4)5/h6-7,10-12,14H,8-9,13H2,1-5H3,(H,36,37).
What are the key properties of 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid?
2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid has a molecular weight of 551.02 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-8,8-dimethyl-5,6-dihydropyrido[3,4-d]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 134296746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).