(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H35FN2O5 — CID 71209358

IUPAC(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cccc(F)c1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C32H35FN2O5/c1-18-20-9-8-16-39-26(20)13-12-21(18)28-22-14-15-35(17-23-24(33)10-7-11-25(23)38-6)30(22)34-19(2)27(28)29(31(36)37)40-32(3,4)5/h7,10-15,29H,8-9,16-17H2,1-6H3,(H,36,37)/t29-/m0/s1
InChIKeyNJKCMWUJWFSGMJ-LJAQVGFWSA-N
MW546.64 g/mol
LogP6.78
Rot. Bonds7

About (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209358) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209358
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1cccc(F)c1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21
InChIInChI=1S/C32H35FN2O5/c1-18-20-9-8-16-39-26(20)13-12-21(18)28-22-14-15-35(17-23-24(33)10-7-11-25(23)38-6)30(22)34-19(2)27(28)29(31(36)37)40-32(3,4)5/h7,10-15,29H,8-9,16-17H2,1-6H3,(H,36,37)/t29-/m0/s1
InChIKeyNJKCMWUJWFSGMJ-LJAQVGFWSA-N
XLogP6.78
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209358) is (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1cccc(F)c1Cn1ccc2c(-c3ccc4c(c3C)CCCO4)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc21.
What is the InChIKey of (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NJKCMWUJWFSGMJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-18-20-9-8-16-39-26(20)13-12-21(18)28-22-14-15-35(17-23-24(33)10-7-11-25(23)38-6)30(22)34-19(2)27(28)29(31(36)37)40-32(3,4)5/h7,10-15,29H,8-9,16-17H2,1-6H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 546.64 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).