tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C39H51FN6O7 — CID 172557910

IUPACtert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2c(cc1COCCOC(C)(C)C)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C39H51FN6O7/c1-23-29(40)19-30-28(21-42-46(30)31-14-12-13-15-50-31)32(23)44-33-26(18-25(24(2)43-33)22-49-16-17-51-37(3,4)5)27(20-41)34(44)45(35(47)52-38(6,7)8)36(48)53-39(9,10)11/h18-19,21,31H,12-17,22H2,1-11H3
InChIKeyXRBGFGHJOLPBMU-UHFFFAOYSA-N
MW734.87 g/mol
LogP8.71
Rot. Bonds8

About tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 172557910) has the molecular formula C39H51FN6O7 and a molecular weight of 734.87 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID172557910
Molecular FormulaC39H51FN6O7
Molecular Weight734.87 g/mol
Exact Mass734.38
IUPAC Nametert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1nc2c(cc1COCCOC(C)(C)C)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C39H51FN6O7/c1-23-29(40)19-30-28(21-42-46(30)31-14-12-13-15-50-31)32(23)44-33-26(18-25(24(2)43-33)22-49-16-17-51-37(3,4)5)27(20-41)34(44)45(35(47)52-38(6,7)8)36(48)53-39(9,10)11/h18-19,21,31H,12-17,22H2,1-11H3
InChIKeyXRBGFGHJOLPBMU-UHFFFAOYSA-N
XLogP8.71
TPSA142.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-(hydroxymethyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172557922
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-prop-2-enylpyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172557963
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-5-methoxy-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamate
CID 172557929
tert-butyl N-[6-[5,6-difluoro-1-(oxan-2-yl)indazol-3-yl]-2-methyl-3-pyridinyl]-N-methylcarbamate
CID 167351106
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
CID 171067925
2-[5-methyl-1-(oxan-2-yl)indazol-6-yl]acetic acid
CID 126485697
tert-butyl N-[3-[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxetan-2-yl]-N-methylcarbamate
CID 175416089
tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-(3-cyano-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 139345919
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]methyl]pyrrolidine-1-carboxylate
CID 154980153
[5-cyclopropyl-6-(methoxymethyl)-1-(oxan-2-yl)indazol-4-yl]boronic acid
CID 171567858
5-bromo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine-4-carbonitrile
CID 171465762
tert-butyl (2S,4S)-2-[4-[6-chloro-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-5-yl]butoxymethyl]-4-(methoxymethoxymethyl)pyrrolidine-1-carboxylate
CID 177330800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 172557910) is tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1nc2c(cc1COCCOC(C)(C)C)c(C#N)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n2-c1c(C)c(F)cc2c1cnn2C1CCCCO1.
What is the InChIKey of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XRBGFGHJOLPBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN6O7/c1-23-29(40)19-30-28(21-42-46(30)31-14-12-13-15-50-31)32(23)44-33-26(18-25(24(2)43-33)22-49-16-17-51-37(3,4)5)27(20-41)34(44)45(35(47)52-38(6,7)8)36(48)53-39(9,10)11/h18-19,21,31H,12-17,22H2,1-11H3.
What are the key properties of tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 734.87 g/mol, XLogP of 8.71, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-1-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-6-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyrrolo[2,3-b]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 172557910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).