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

C32H30F2N8O3 — CID 146309999

IUPAC[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C32H30F2N8O3/c33-21-12-24-25(16-37-28(24)36-15-21)29-38-17-26(34)30(42-29)40-22-7-4-8-23(13-22)41-31(43)27-11-20(9-10-35-27)18-45-32(44)39-14-19-5-2-1-3-6-19/h1-3,5-6,9-12,15-17,22-23H,4,7-8,13-14,18H2,(H,36,37)(H,39,44)(H,41,43)(H,38,40,42)/t22-,23?/m0/s1
InChIKeyZKBHFIPLWINQRS-NQCNTLBGSA-N
MW612.64 g/mol
LogP5.27
Rot. Bonds9

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

[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate (PubChem CID 146309999) has the molecular formula C32H30F2N8O3 and a molecular weight of 612.64 g/mol. Its IUPAC name is [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate
PubChem CID146309999
Molecular FormulaC32H30F2N8O3
Molecular Weight612.64 g/mol
Exact Mass612.24
IUPAC Name[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OCc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1
InChIInChI=1S/C32H30F2N8O3/c33-21-12-24-25(16-37-28(24)36-15-21)29-38-17-26(34)30(42-29)40-22-7-4-8-23(13-22)41-31(43)27-11-20(9-10-35-27)18-45-32(44)39-14-19-5-2-1-3-6-19/h1-3,5-6,9-12,15-17,22-23H,4,7-8,13-14,18H2,(H,36,37)(H,39,44)(H,41,43)(H,38,40,42)/t22-,23?/m0/s1
InChIKeyZKBHFIPLWINQRS-NQCNTLBGSA-N
XLogP5.27
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate?
The IUPAC name of [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate (CID 146309999) is [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate.
What is the SMILES notation for [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate?
The canonical SMILES for [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate is O=C(NCc1ccccc1)OCc1ccnc(C(=O)NC2CCC[C@H](Nc3nc(-c4c[nH]c5ncc(F)cc45)ncc3F)C2)c1.
What is the InChIKey of [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate?
The InChIKey is ZKBHFIPLWINQRS-NQCNTLBGSA-N. The full InChI is InChI=1S/C32H30F2N8O3/c33-21-12-24-25(16-37-28(24)36-15-21)29-38-17-26(34)30(42-29)40-22-7-4-8-23(13-22)41-31(43)27-11-20(9-10-35-27)18-45-32(44)39-14-19-5-2-1-3-6-19/h1-3,5-6,9-12,15-17,22-23H,4,7-8,13-14,18H2,(H,36,37)(H,39,44)(H,41,43)(H,38,40,42)/t22-,23?/m0/s1.
What are the key properties of [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate?
[2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate has a molecular weight of 612.64 g/mol, XLogP of 5.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]-4-pyridinyl]methyl N-benzylcarbamate is sourced from PubChem (CID 146309999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).