(2S)-2-[2-[2-(cyclohexylcarbamoyl)-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

C37H43FN4O5 — CID 86576573

IUPAC(2S)-2-[2-[2-(cyclohexylcarbamoyl)-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(C(=O)NC4CCCCC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43FN4O5/c1-20-24-13-10-16-46-32(24)27(38)18-25(20)31-26-19-29(22-14-15-39-28(17-22)35(43)41-23-11-8-7-9-12-23)42(6)34(26)40-21(2)30(31)33(36(44)45)47-37(3,4)5/h14-15,17-19,23,33H,7-13,16H2,1-6H3,(H,41,43)(H,44,45)/t33-/m0/s1
InChIKeyTZLQSVPAZNBDNX-XIFFEERXSA-N
MW642.77 g/mol
LogP7.39
Rot. Bonds7

About (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 86576573) has the molecular formula C37H43FN4O5 and a molecular weight of 642.77 g/mol. Its IUPAC name is (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 CID86576573
Molecular FormulaC37H43FN4O5
Molecular Weight642.77 g/mol
Exact Mass642.32
IUPAC Name(2S)-2-[2-[2-(cyclohexylcarbamoyl)-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(C(=O)NC4CCCCC4)c3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C37H43FN4O5/c1-20-24-13-10-16-46-32(24)27(38)18-25(20)31-26-19-29(22-14-15-39-28(17-22)35(43)41-23-11-8-7-9-12-23)42(6)34(26)40-21(2)30(31)33(36(44)45)47-37(3,4)5/h14-15,17-19,23,33H,7-13,16H2,1-6H3,(H,41,43)(H,44,45)/t33-/m0/s1
InChIKeyTZLQSVPAZNBDNX-XIFFEERXSA-N
XLogP7.39
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 86576573) is (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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(C(=O)NC4CCCCC4)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-(cyclohexylcarbamoyl)-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 TZLQSVPAZNBDNX-XIFFEERXSA-N. The full InChI is InChI=1S/C37H43FN4O5/c1-20-24-13-10-16-46-32(24)27(38)18-25(20)31-26-19-29(22-14-15-39-28(17-22)35(43)41-23-11-8-7-9-12-23)42(6)34(26)40-21(2)30(31)33(36(44)45)47-37(3,4)5/h14-15,17-19,23,33H,7-13,16H2,1-6H3,(H,41,43)(H,44,45)/t33-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-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 642.77 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(cyclohexylcarbamoyl)-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 86576573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).