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

C37H42FN5O6 — CID 86577173

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)NCCN4CCCC4=O)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H42FN5O6/c1-20-23-9-8-16-48-32(23)26(38)18-24(20)31-25-19-28(42(6)34(25)41-21(2)30(31)33(36(46)47)49-37(3,4)5)22-11-12-39-27(17-22)35(45)40-13-15-43-14-7-10-29(43)44/h11-12,17-19,33H,7-10,13-16H2,1-6H3,(H,40,45)(H,46,47)/t33-/m0/s1
InChIKeyXSLGRKPKWGLHSO-XIFFEERXSA-N
MW671.77 g/mol
LogP5.68
Rot. Bonds9

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

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577173) has the molecular formula C37H42FN5O6 and a molecular weight of 671.77 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577173
Molecular FormulaC37H42FN5O6
Molecular Weight671.77 g/mol
Exact Mass671.31
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)NCCN4CCCC4=O)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H42FN5O6/c1-20-23-9-8-16-48-32(23)26(38)18-24(20)31-25-19-28(42(6)34(25)41-21(2)30(31)33(36(46)47)49-37(3,4)5)22-11-12-39-27(17-22)35(45)40-13-15-43-14-7-10-29(43)44/h11-12,17-19,33H,7-10,13-16H2,1-6H3,(H,40,45)(H,46,47)/t33-/m0/s1
InChIKeyXSLGRKPKWGLHSO-XIFFEERXSA-N
XLogP5.68
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

CID 71258177
CID 71258177
CID 71258195
CID 71258195
CID 71258201
CID 71258201
CID 71258202
CID 71258202
CID 71258205
CID 71258205
CID 71258208
CID 71258208
CID 71258215
CID 71258215
CID 71258306
CID 71258306
CID 71258326
CID 71258326
CID 71258330
CID 71258330
CID 71259092
CID 71259092
CID 71259095
CID 71259095

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577173) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(C(=O)NCCN4CCCC4=O)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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XSLGRKPKWGLHSO-XIFFEERXSA-N. The full InChI is InChI=1S/C37H42FN5O6/c1-20-23-9-8-16-48-32(23)26(38)18-24(20)31-25-19-28(42(6)34(25)41-21(2)30(31)33(36(46)47)49-37(3,4)5)22-11-12-39-27(17-22)35(45)40-13-15-43-14-7-10-29(43)44/h11-12,17-19,33H,7-10,13-16H2,1-6H3,(H,40,45)(H,46,47)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 671.77 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[2-(2-oxopyrrolidin-1-yl)ethylcarbamoyl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).