[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

C22H22ClF2N3O4 — CID 118908511

IUPAC[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C22H22ClF2N3O4/c23-15-8-18-19(9-20(26-18)32-14-7-13(10-29)31-11-14)27-22(15)21-16(24)5-12(6-17(21)25)28-1-3-30-4-2-28/h5-6,8-9,13-14,26,29H,1-4,7,10-11H2/t13-,14-/m0/s1
InChIKeyXOSITSYBKGYWQX-KBPBESRZSA-N
MW465.88 g/mol
LogP3.53
Rot. Bonds5

About [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol

[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (PubChem CID 118908511) has the molecular formula C22H22ClF2N3O4 and a molecular weight of 465.88 g/mol. Its IUPAC name is [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
PubChem CID118908511
Molecular FormulaC22H22ClF2N3O4
Molecular Weight465.88 g/mol
Exact Mass465.13
IUPAC Name[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
SMILESOC[C@@H]1C[C@H](Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CO1
InChIInChI=1S/C22H22ClF2N3O4/c23-15-8-18-19(9-20(26-18)32-14-7-13(10-29)31-11-14)27-22(15)21-16(24)5-12(6-17(21)25)28-1-3-30-4-2-28/h5-6,8-9,13-14,26,29H,1-4,7,10-11H2/t13-,14-/m0/s1
InChIKeyXOSITSYBKGYWQX-KBPBESRZSA-N
XLogP3.53
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The IUPAC name of [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol (CID 118908511) is [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is OC[C@@H]1C[C@H](Oc2cc3nc(-c4c(F)cc(N5CCOCC5)cc4F)c(Cl)cc3[nH]2)CO1.
What is the InChIKey of [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
The InChIKey is XOSITSYBKGYWQX-KBPBESRZSA-N. The full InChI is InChI=1S/C22H22ClF2N3O4/c23-15-8-18-19(9-20(26-18)32-14-7-13(10-29)31-11-14)27-22(15)21-16(24)5-12(6-17(21)25)28-1-3-30-4-2-28/h5-6,8-9,13-14,26,29H,1-4,7,10-11H2/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol?
[(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol has a molecular weight of 465.88 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[6-chloro-5-(2,6-difluoro-4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol is sourced from PubChem (CID 118908511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).