[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-[2-(3-phenoxyphenyl)ethyl]carbamate

C39H36F2N8O4 — CID 146326309

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-[2-(3-phenoxyphenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Oc2ccccc2)c1)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C39H36F2N8O4/c40-26-18-31-32(21-45-35(31)44-20-26)36-46-22-33(41)37(49-36)47-27-7-5-8-28(19-27)48-38(50)34-17-25(13-14-42-34)23-52-39(51)43-15-12-24-6-4-11-30(16-24)53-29-9-2-1-3-10-29/h1-4,6,9-11,13-14,16-18,20-22,27-28H,5,7-8,12,15,19,23H2,(H,43,51)(H,44,45)(H,48,50)(H,46,47,49)/t27-,28+/m1/s1
InChIKeyWONLBVOLZGZDIA-IZLXSDGUSA-N
MW718.77 g/mol
LogP7.11
Rot. Bonds12

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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]carbamate (PubChem CID 146326309) has the molecular formula C39H36F2N8O4 and a molecular weight of 718.77 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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]carbamate
PubChem CID146326309
Molecular FormulaC39H36F2N8O4
Molecular Weight718.77 g/mol
Exact Mass718.28
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-[2-(3-phenoxyphenyl)ethyl]carbamate
SMILESO=C(NCCc1cccc(Oc2ccccc2)c1)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C39H36F2N8O4/c40-26-18-31-32(21-45-35(31)44-20-26)36-46-22-33(41)37(49-36)47-27-7-5-8-28(19-27)48-38(50)34-17-25(13-14-42-34)23-52-39(51)43-15-12-24-6-4-11-30(16-24)53-29-9-2-1-3-10-29/h1-4,6,9-11,13-14,16-18,20-22,27-28H,5,7-8,12,15,19,23H2,(H,43,51)(H,44,45)(H,48,50)(H,46,47,49)/t27-,28+/m1/s1
InChIKeyWONLBVOLZGZDIA-IZLXSDGUSA-N
XLogP7.11
TPSA156.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 57.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2-(3-phenoxyphenyl)ethyl]carbamate with MolForge

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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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]carbamate (CID 146326309) 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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]carbamate is O=C(NCCc1cccc(Oc2ccccc2)c1)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-[2-(3-phenoxyphenyl)ethyl]carbamate?
The InChIKey is WONLBVOLZGZDIA-IZLXSDGUSA-N. The full InChI is InChI=1S/C39H36F2N8O4/c40-26-18-31-32(21-45-35(31)44-20-26)36-46-22-33(41)37(49-36)47-27-7-5-8-28(19-27)48-38(50)34-17-25(13-14-42-34)23-52-39(51)43-15-12-24-6-4-11-30(16-24)53-29-9-2-1-3-10-29/h1-4,6,9-11,13-14,16-18,20-22,27-28H,5,7-8,12,15,19,23H2,(H,43,51)(H,44,45)(H,48,50)(H,46,47,49)/t27-,28+/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-[2-(3-phenoxyphenyl)ethyl]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-[2-(3-phenoxyphenyl)ethyl]carbamate has a molecular weight of 718.77 g/mol, XLogP of 7.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 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-[2-(3-phenoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 146326309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).