trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol

C32H32N8O3 — CID 155258667

IUPACtrans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2c(-c3ccccn3)cnc3c2ccn3C2C[C@@H](Nc3c(-c4ncco4)cnc4[nH]ccc34)C[C@H]2O)C1
InChIInChI=1S/C32H32N8O3/c41-20-5-4-18(13-20)38-29-22-7-11-40(31(22)37-16-23(29)25-3-1-2-8-33-25)26-14-19(15-27(26)42)39-28-21-6-9-34-30(21)36-17-24(28)32-35-10-12-43-32/h1-3,6-12,16-20,26-27,41-42H,4-5,13-15H2,(H,37,38)(H2,34,36,39)/t18-,19-,20+,26?,27-/m1/s1
InChIKeyXEELSTKPBGAYTK-XXPHYWQESA-N
MW576.66 g/mol
LogP5.13
Rot. Bonds7

About trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol

trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol (PubChem CID 155258667) has the molecular formula C32H32N8O3 and a molecular weight of 576.66 g/mol. Its IUPAC name is trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
PubChem CID155258667
Molecular FormulaC32H32N8O3
Molecular Weight576.66 g/mol
Exact Mass576.26
IUPAC Nametrans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol
SMILESO[C@H]1CC[C@@H](Nc2c(-c3ccccn3)cnc3c2ccn3C2C[C@@H](Nc3c(-c4ncco4)cnc4[nH]ccc34)C[C@H]2O)C1
InChIInChI=1S/C32H32N8O3/c41-20-5-4-18(13-20)38-29-22-7-11-40(31(22)37-16-23(29)25-3-1-2-8-33-25)26-14-19(15-27(26)42)39-28-21-6-9-34-30(21)36-17-24(28)32-35-10-12-43-32/h1-3,6-12,16-20,26-27,41-42H,4-5,13-15H2,(H,37,38)(H2,34,36,39)/t18-,19-,20+,26?,27-/m1/s1
InChIKeyXEELSTKPBGAYTK-XXPHYWQESA-N
XLogP5.13
TPSA149.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The IUPAC name of trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol (CID 155258667) is trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The canonical SMILES for trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol is O[C@H]1CC[C@@H](Nc2c(-c3ccccn3)cnc3c2ccn3C2C[C@@H](Nc3c(-c4ncco4)cnc4[nH]ccc34)C[C@H]2O)C1.
What is the InChIKey of trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
The InChIKey is XEELSTKPBGAYTK-XXPHYWQESA-N. The full InChI is InChI=1S/C32H32N8O3/c41-20-5-4-18(13-20)38-29-22-7-11-40(31(22)37-16-23(29)25-3-1-2-8-33-25)26-14-19(15-27(26)42)39-28-21-6-9-34-30(21)36-17-24(28)32-35-10-12-43-32/h1-3,6-12,16-20,26-27,41-42H,4-5,13-15H2,(H,37,38)(H2,34,36,39)/t18-,19-,20+,26?,27-/m1/s1.
What are the key properties of trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol?
trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 576.66 g/mol, XLogP of 5.13, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-2-[4-[[(1R,3S)-3-hydroxycyclopentyl]amino]-5-pyridin-2-ylpyrrolo[2,3-b]pyridin-1-yl]-4-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 155258667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).