(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C42H47FN4O5 — CID 86576752

IUPAC(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(OC4CCN(Cc5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H47FN4O5/c1-25-30-13-10-20-50-38(30)33(43)22-31(25)37-32-23-34(46(6)40(32)45-26(2)36(37)39(41(48)49)52-42(3,4)5)28-14-17-44-35(21-28)51-29-15-18-47(19-16-29)24-27-11-8-7-9-12-27/h7-9,11-12,14,17,21-23,29,39H,10,13,15-16,18-20,24H2,1-6H3,(H,48,49)/t39-/m0/s1
InChIKeyVUTNCLRYAXZIPH-KDXMTYKHSA-N
MW706.86 g/mol
LogP8.37
Rot. Bonds9

About (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86576752) has the molecular formula C42H47FN4O5 and a molecular weight of 706.86 g/mol. Its IUPAC name is (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86576752
Molecular FormulaC42H47FN4O5
Molecular Weight706.86 g/mol
Exact Mass706.35
IUPAC Name(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(OC4CCN(Cc5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C42H47FN4O5/c1-25-30-13-10-20-50-38(30)33(43)22-31(25)37-32-23-34(46(6)40(32)45-26(2)36(37)39(41(48)49)52-42(3,4)5)28-14-17-44-35(21-28)51-29-15-18-47(19-16-29)24-27-11-8-7-9-12-27/h7-9,11-12,14,17,21-23,29,39H,10,13,15-16,18-20,24H2,1-6H3,(H,48,49)/t39-/m0/s1
InChIKeyVUTNCLRYAXZIPH-KDXMTYKHSA-N
XLogP8.37
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.86
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[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-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86576752) is (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(OC4CCN(Cc5ccccc5)CC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VUTNCLRYAXZIPH-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H47FN4O5/c1-25-30-13-10-20-50-38(30)33(43)22-31(25)37-32-23-34(46(6)40(32)45-26(2)36(37)39(41(48)49)52-42(3,4)5)28-14-17-44-35(21-28)51-29-15-18-47(19-16-29)24-27-11-8-7-9-12-27/h7-9,11-12,14,17,21-23,29,39H,10,13,15-16,18-20,24H2,1-6H3,(H,48,49)/t39-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 706.86 g/mol, XLogP of 8.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)oxy-4-pyridinyl]-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86576752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).