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

C28H30F2N8O4 — CID 146326236

IUPAC[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c(CO)[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C28H30F2N8O4/c1-2-31-28(41)42-14-15-6-7-32-21(8-15)27(40)36-18-5-3-4-17(10-18)35-25-20(30)12-34-26(38-25)23-19-9-16(29)11-33-24(19)37-22(23)13-39/h6-9,11-12,17-18,39H,2-5,10,13-14H2,1H3,(H,31,41)(H,33,37)(H,36,40)(H,34,35,38)/t17-,18+/m1/s1
InChIKeyWGEISPATWZRKGP-MSOLQXFVSA-N
MW580.60 g/mol
LogP3.58
Rot. Bonds9

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

[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate (PubChem CID 146326236) has the molecular formula C28H30F2N8O4 and a molecular weight of 580.60 g/mol. Its IUPAC name is [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate
PubChem CID146326236
Molecular FormulaC28H30F2N8O4
Molecular Weight580.60 g/mol
Exact Mass580.24
IUPAC Name[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c(CO)[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C28H30F2N8O4/c1-2-31-28(41)42-14-15-6-7-32-21(8-15)27(40)36-18-5-3-4-17(10-18)35-25-20(30)12-34-26(38-25)23-19-9-16(29)11-33-24(19)37-22(23)13-39/h6-9,11-12,17-18,39H,2-5,10,13-14H2,1H3,(H,31,41)(H,33,37)(H,36,40)(H,34,35,38)/t17-,18+/m1/s1
InChIKeyWGEISPATWZRKGP-MSOLQXFVSA-N
XLogP3.58
TPSA167.04 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate?
The IUPAC name of [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate (CID 146326236) is [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate.
What is the SMILES notation for [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate?
The canonical SMILES for [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate is CCNC(=O)OCc1ccnc(C(=O)N[C@H]2CCC[C@@H](Nc3nc(-c4c(CO)[nH]c5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate?
The InChIKey is WGEISPATWZRKGP-MSOLQXFVSA-N. The full InChI is InChI=1S/C28H30F2N8O4/c1-2-31-28(41)42-14-15-6-7-32-21(8-15)27(40)36-18-5-3-4-17(10-18)35-25-20(30)12-34-26(38-25)23-19-9-16(29)11-33-24(19)37-22(23)13-39/h6-9,11-12,17-18,39H,2-5,10,13-14H2,1H3,(H,31,41)(H,33,37)(H,36,40)(H,34,35,38)/t17-,18+/m1/s1.
What are the key properties of [2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate?
[2-[[(1S,3R)-3-[[5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate has a molecular weight of 580.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 5 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-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-ethylcarbamate is sourced from PubChem (CID 146326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).