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

C32H30FN3O4 — CID 152790909

IUPAC2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=1S/C32H30FN3O4/c1-17-10-20(27-8-9-36(3)32(39)35-27)11-18(2)30(17)23-6-7-26(33)31-19(4-5-24(23)31)12-22-14-28-25(15-34-22)21(16-40-28)13-29(37)38/h6-11,14-15,19,21H,4-5,12-13,16H2,1-3H3,(H,37,38)/t19-,21+/m0/s1
InChIKeySHKMXOIIPQFORI-PZJWPPBQSA-N
MW539.61 g/mol
LogP5.49
Rot. Bonds6

About 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (PubChem CID 152790909) has the molecular formula C32H30FN3O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
PubChem CID152790909
Molecular FormulaC32H30FN3O4
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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)n2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cc2c(cn1)[C@H](CC(=O)O)CO2
InChIInChI=1S/C32H30FN3O4/c1-17-10-20(27-8-9-36(3)32(39)35-27)11-18(2)30(17)23-6-7-26(33)31-19(4-5-24(23)31)12-22-14-28-25(15-34-22)21(16-40-28)13-29(37)38/h6-11,14-15,19,21H,4-5,12-13,16H2,1-3H3,(H,37,38)/t19-,21+/m0/s1
InChIKeySHKMXOIIPQFORI-PZJWPPBQSA-N
XLogP5.49
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid (CID 152790909) is 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)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)n2)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-oxopyrimidin-4-yl)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 SHKMXOIIPQFORI-PZJWPPBQSA-N. The full InChI is InChI=1S/C32H30FN3O4/c1-17-10-20(27-8-9-36(3)32(39)35-27)11-18(2)30(17)23-6-7-26(33)31-19(4-5-24(23)31)12-22-14-28-25(15-34-22)21(16-40-28)13-29(37)38/h6-11,14-15,19,21H,4-5,12-13,16H2,1-3H3,(H,37,38)/t19-,21+/m0/s1.
What are the key properties of 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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-oxopyrimidin-4-yl)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 539.61 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1S)-4-[2,6-dimethyl-4-(1-methyl-2-oxopyrimidin-4-yl)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 152790909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).