2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

C33H31FN2O4 — CID 160999818

IUPAC2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cc(-c2ccn(C)c(=O)c2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=1S/C33H31FN2O4/c1-18-10-22(20-8-9-36(3)30(37)13-20)11-19(2)32(18)25-6-7-28(34)33-21(4-5-26(25)33)12-24-15-29-27(16-35-24)23(17-40-29)14-31(38)39/h6-11,13,15-16,21,23H,4-5,12,14,17H2,1-3H3,(H,38,39)/t21-,23+/m0/s1
InChIKeyTVSJVKSDJIESKW-JTHBVZDNSA-N
MW538.62 g/mol
LogP6.09
Rot. Bonds6

About 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid

2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 160999818) has the molecular formula C33H31FN2O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
PubChem CID160999818
Molecular FormulaC33H31FN2O4
Molecular Weight538.62 g/mol
Exact Mass538.23
IUPAC Name2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
SMILESCc1cc(-c2ccn(C)c(=O)c2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=1S/C33H31FN2O4/c1-18-10-22(20-8-9-36(3)30(37)13-20)11-19(2)32(18)25-6-7-28(34)33-21(4-5-26(25)33)12-24-15-29-27(16-35-24)23(17-40-29)14-31(38)39/h6-11,13,15-16,21,23H,4-5,12,14,17H2,1-3H3,(H,38,39)/t21-,23+/m0/s1
InChIKeyTVSJVKSDJIESKW-JTHBVZDNSA-N
XLogP6.09
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 160999818) is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is Cc1cc(-c2ccn(C)c(=O)c2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2.
What is the InChIKey of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
The InChIKey is TVSJVKSDJIESKW-JTHBVZDNSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-18-10-22(20-8-9-36(3)30(37)13-20)11-19(2)32(18)25-6-7-28(34)33-21(4-5-26(25)33)12-24-15-29-27(16-35-24)23(17-40-29)14-31(38)39/h6-11,13,15-16,21,23H,4-5,12,14,17H2,1-3H3,(H,38,39)/t21-,23+/m0/s1.
What are the key properties of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid?
2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid has a molecular weight of 538.62 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxo-4-pyridinyl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid is sourced from PubChem (CID 160999818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).