(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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

C33H41FN4O6 — CID 86577008

IUPAC(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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
SMILESCC(=O)N1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1
InChIInChI=1S/C33H41FN4O6/c1-18-21-10-8-15-43-28(21)24(34)16-22(18)27-23-17-25(31(40)38-12-9-11-37(13-14-38)20(3)39)36(7)30(23)35-19(2)26(27)29(32(41)42)44-33(4,5)6/h16-17,29H,8-15H2,1-7H3,(H,41,42)/t29-/m0/s1
InChIKeyDNRVSLNZOPOWSG-LJAQVGFWSA-N
MW608.71 g/mol
LogP4.96
Rot. Bonds5

About (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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 86577008) has the molecular formula C33H41FN4O6 and a molecular weight of 608.71 g/mol. Its IUPAC name is (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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 CID86577008
Molecular FormulaC33H41FN4O6
Molecular Weight608.71 g/mol
Exact Mass608.30
IUPAC Name(2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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
SMILESCC(=O)N1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1
InChIInChI=1S/C33H41FN4O6/c1-18-21-10-8-15-43-28(21)24(34)16-22(18)27-23-17-25(31(40)38-12-9-11-37(13-14-38)20(3)39)36(7)30(23)35-19(2)26(27)29(32(41)42)44-33(4,5)6/h16-17,29H,8-15H2,1-7H3,(H,41,42)/t29-/m0/s1
InChIKeyDNRVSLNZOPOWSG-LJAQVGFWSA-N
XLogP4.96
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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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Related Compounds

(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(4-pyridin-4-ylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86576761
(2S)-2-[2-[3-(diethylcarbamoyl)piperidine-1-carbonyl]-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 86577139
(2S)-2-[2-(2,3-dihydroindole-1-carbonyl)-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 86576880
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(1S,5R)-3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carbonyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579243
(2S)-2-[2-(cyclohexylcarbamoyl)-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 86579681
2-[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 71597050
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluorophenyl)methylcarbamoyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579443
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86577050
(2S)-2-[2-[(2R,4R)-2-ethyl-4-(2-methoxyphenyl)pyrrolidine-1-carbonyl]-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 118457293
(2S)-2-[2-[(E)-3-(cyclopropylmethylamino)-3-oxoprop-1-enyl]-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 86579556
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-(2-quinolin-4-ylethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86579842
(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[(4-phenylpiperidin-1-yl)-sulfanylmethyl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 163906659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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 86577008) is (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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 CC(=O)N1CCCN(C(=O)c2cc3c(-c4cc(F)c5c(c4C)CCCO5)c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3n2C)CC1.
What is the InChIKey of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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 DNRVSLNZOPOWSG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H41FN4O6/c1-18-21-10-8-15-43-28(21)24(34)16-22(18)27-23-17-25(31(40)38-12-9-11-37(13-14-38)20(3)39)36(7)30(23)35-19(2)26(27)29(32(41)42)44-33(4,5)6/h16-17,29H,8-15H2,1-7H3,(H,41,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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-(4-acetyl-1,4-diazepane-1-carbonyl)-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 608.71 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-acetyl-1,4-diazepane-1-carbonyl)-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 86577008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).