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

C36H37FN6O4 — CID 86577096

IUPAC(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3cnc(-c4ccc5c(cnn5C)c4)[nH]3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H37FN6O4/c1-18-22-9-8-12-46-31(22)25(37)14-23(18)30-24-15-28(26-17-38-33(41-26)20-10-11-27-21(13-20)16-39-43(27)7)42(6)34(24)40-19(2)29(30)32(35(44)45)47-36(3,4)5/h10-11,13-17,32H,8-9,12H2,1-7H3,(H,38,41)(H,44,45)/t32-/m0/s1
InChIKeyULBNXJZTIKGOQT-YTTGMZPUSA-N
MW636.73 g/mol
LogP7.21
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86577096) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86577096
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC Name(2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(cc(-c3cnc(-c4ccc5c(cnn5C)c4)[nH]3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H37FN6O4/c1-18-22-9-8-12-46-31(22)25(37)14-23(18)30-24-15-28(26-17-38-33(41-26)20-10-11-27-21(13-20)16-39-43(27)7)42(6)34(24)40-19(2)29(30)32(35(44)45)47-36(3,4)5/h10-11,13-17,32H,8-9,12H2,1-7H3,(H,38,41)(H,44,45)/t32-/m0/s1
InChIKeyULBNXJZTIKGOQT-YTTGMZPUSA-N
XLogP7.21
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 57.21
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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[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)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86577096) is (2S)-2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[2-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(cc(-c3cnc(-c4ccc5c(cnn5C)c4)[nH]3)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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ULBNXJZTIKGOQT-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-18-22-9-8-12-46-31(22)25(37)14-23(18)30-24-15-28(26-17-38-33(41-26)20-10-11-27-21(13-20)16-39-43(27)7)42(6)34(24)40-19(2)29(30)32(35(44)45)47-36(3,4)5/h10-11,13-17,32H,8-9,12H2,1-7H3,(H,38,41)(H,44,45)/t32-/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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 636.73 g/mol, XLogP of 7.21, 6 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-(1-methylindazol-5-yl)-1H-imidazol-5-yl]pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86577096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).