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

C39H40FN5O3 — CID 118457167

IUPAC(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3cccc(-c4ccc5c(cnn5C)c4)n3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C39H40FN5O3/c1-21-26-11-10-16-47-37(26)29(40)18-27(21)35-28-19-33(44(7)38(28)42-22(2)34(35)36(23(3)46)48-39(4,5)6)31-13-9-12-30(43-31)24-14-15-32-25(17-24)20-41-45(32)8/h9,12-15,17-20,36H,10-11,16H2,1-8H3/t36-/m1/s1
InChIKeyHJAIFLCRFXAFKE-PSXMRANNSA-N
MW645.78 g/mol
LogP8.38
Rot. Bonds6

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

(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 118457167) has the molecular formula C39H40FN5O3 and a molecular weight of 645.78 g/mol. Its IUPAC name is (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

Compound Name(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
PubChem CID118457167
Molecular FormulaC39H40FN5O3
Molecular Weight645.78 g/mol
Exact Mass645.31
IUPAC Name(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
SMILESCC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3cccc(-c4ccc5c(cnn5C)c4)n3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C39H40FN5O3/c1-21-26-11-10-16-47-37(26)29(40)18-27(21)35-28-19-33(44(7)38(28)42-22(2)34(35)36(23(3)46)48-39(4,5)6)31-13-9-12-30(43-31)24-14-15-32-25(17-24)20-41-45(32)8/h9,12-15,17-20,36H,10-11,16H2,1-8H3/t36-/m1/s1
InChIKeyHJAIFLCRFXAFKE-PSXMRANNSA-N
XLogP8.38
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The IUPAC name of (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 118457167) is (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.
What is the SMILES notation for (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The canonical SMILES for (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(cc(-c3cccc(-c4ccc5c(cnn5C)c4)n3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
The InChIKey is HJAIFLCRFXAFKE-PSXMRANNSA-N. The full InChI is InChI=1S/C39H40FN5O3/c1-21-26-11-10-16-47-37(26)29(40)18-27(21)35-28-19-33(44(7)38(28)42-22(2)34(35)36(23(3)46)48-39(4,5)6)31-13-9-12-30(43-31)24-14-15-32-25(17-24)20-41-45(32)8/h9,12-15,17-20,36H,10-11,16H2,1-8H3/t36-/m1/s1.
What are the key properties of (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?
(1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 645.78 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethyl-2-[6-(1-methylindazol-5-yl)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 118457167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).