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

C35H37FN6O5 — CID 86577174

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)NCc4cnc[nH]4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37FN6O5/c1-18-22-8-7-11-46-30(22)25(36)13-23(18)29-24-14-27(20-9-10-38-26(12-20)33(43)39-16-21-15-37-17-40-21)42(6)32(24)41-19(2)28(29)31(34(44)45)47-35(3,4)5/h9-10,12-15,17,31H,7-8,11,16H2,1-6H3,(H,37,40)(H,39,43)(H,44,45)/t31-/m0/s1
InChIKeyVFYUSLCLHMDBBK-HKBQPEDESA-N
MW640.72 g/mol
LogP5.98
Rot. Bonds8

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577174) has the molecular formula C35H37FN6O5 and a molecular weight of 640.72 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577174
Molecular FormulaC35H37FN6O5
Molecular Weight640.72 g/mol
Exact Mass640.28
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3ccnc(C(=O)NCc4cnc[nH]4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H37FN6O5/c1-18-22-8-7-11-46-30(22)25(36)13-23(18)29-24-14-27(20-9-10-38-26(12-20)33(43)39-16-21-15-37-17-40-21)42(6)32(24)41-19(2)28(29)31(34(44)45)47-35(3,4)5/h9-10,12-15,17,31H,7-8,11,16H2,1-6H3,(H,37,40)(H,39,43)(H,44,45)/t31-/m0/s1
InChIKeyVFYUSLCLHMDBBK-HKBQPEDESA-N
XLogP5.98
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577174) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-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-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3ccnc(C(=O)NCc4cnc[nH]4)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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VFYUSLCLHMDBBK-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37FN6O5/c1-18-22-8-7-11-46-30(22)25(36)13-23(18)29-24-14-27(20-9-10-38-26(12-20)33(43)39-16-21-15-37-17-40-21)42(6)32(24)41-19(2)28(29)31(34(44)45)47-35(3,4)5/h9-10,12-15,17,31H,7-8,11,16H2,1-6H3,(H,37,40)(H,39,43)(H,44,45)/t31-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 640.72 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 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)-2-[2-(1H-imidazol-5-ylmethylcarbamoyl)-4-pyridinyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).