[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate

C33H30F2N8O5 — CID 146326218

IUPAC[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)OCO2)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C33H30F2N8O5/c34-20-10-23-24(14-38-29(23)37-13-20)30-39-15-25(35)31(43-30)41-21-2-1-3-22(11-21)42-32(44)26-8-19(6-7-36-26)16-46-33(45)40-12-18-4-5-27-28(9-18)48-17-47-27/h4-10,13-15,21-22H,1-3,11-12,16-17H2,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/t21-,22+/m1/s1
InChIKeyHTEPGTYOIPGPBC-YADHBBJMSA-N
MW656.65 g/mol
LogP5.00
Rot. Bonds9

About [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate

[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate (PubChem CID 146326218) has the molecular formula C33H30F2N8O5 and a molecular weight of 656.65 g/mol. Its IUPAC name is [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate
PubChem CID146326218
Molecular FormulaC33H30F2N8O5
Molecular Weight656.65 g/mol
Exact Mass656.23
IUPAC Name[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)OCO2)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C33H30F2N8O5/c34-20-10-23-24(14-38-29(23)37-13-20)30-39-15-25(35)31(43-30)41-21-2-1-3-22(11-21)42-32(44)26-8-19(6-7-36-26)16-46-33(45)40-12-18-4-5-27-28(9-18)48-17-47-27/h4-10,13-15,21-22H,1-3,11-12,16-17H2,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/t21-,22+/m1/s1
InChIKeyHTEPGTYOIPGPBC-YADHBBJMSA-N
XLogP5.00
TPSA165.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.65
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate 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 [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate?
The IUPAC name of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate (CID 146326218) is [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate.
What is the SMILES notation for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate?
The canonical SMILES for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate is O=C(NCc1ccc2c(c1)OCO2)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate?
The InChIKey is HTEPGTYOIPGPBC-YADHBBJMSA-N. The full InChI is InChI=1S/C33H30F2N8O5/c34-20-10-23-24(14-38-29(23)37-13-20)30-39-15-25(35)31(43-30)41-21-2-1-3-22(11-21)42-32(44)26-8-19(6-7-36-26)16-46-33(45)40-12-18-4-5-27-28(9-18)48-17-47-27/h4-10,13-15,21-22H,1-3,11-12,16-17H2,(H,37,38)(H,40,45)(H,42,44)(H,39,41,43)/t21-,22+/m1/s1.
What are the key properties of [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate?
[2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate has a molecular weight of 656.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-(1,3-benzodioxol-5-ylmethyl)carbamate is sourced from PubChem (CID 146326218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).