3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C22H22ClF2N3O — CID 110215513

IUPAC3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ccnc(Cl)c32)CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H22ClF2N3O/c23-21-20-15(5-7-26-21)6-8-27(20)13-22(29)10-16-2-3-17(11-22)28(16)12-14-1-4-18(24)19(25)9-14/h1,4-9,16-17,29H,2-3,10-13H2
InChIKeyRKBBDRMJFSYGJL-UHFFFAOYSA-N
MW417.89 g/mol
LogP4.53
Rot. Bonds4

About 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 110215513) has the molecular formula C22H22ClF2N3O and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID110215513
Molecular FormulaC22H22ClF2N3O
Molecular Weight417.89 g/mol
Exact Mass417.14
IUPAC Name3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1(Cn2ccc3ccnc(Cl)c32)CC2CCC(C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C22H22ClF2N3O/c23-21-20-15(5-7-26-21)6-8-27(20)13-22(29)10-16-2-3-17(11-22)28(16)12-14-1-4-18(24)19(25)9-14/h1,4-9,16-17,29H,2-3,10-13H2
InChIKeyRKBBDRMJFSYGJL-UHFFFAOYSA-N
XLogP4.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171961758
(1S,5R)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92572740
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98063435
(1R,5R)-8-(pyridin-4-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98074361
(1S,5S)-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98063442
(1R,5R)-8-(pyridin-3-ylmethyl)-3-(pyrrolo[3,2-b]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 98074356
6-chloro-1-[(3,4-difluorophenyl)methyl]indole
CID 116620611
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133306
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962
[(1R,2R,4S)-7-[(3-chloro-4-fluorophenyl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044149
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 110215513) is 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is OC1(Cn2ccc3ccnc(Cl)c32)CC2CCC(C1)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RKBBDRMJFSYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N3O/c23-21-20-15(5-7-26-21)6-8-27(20)13-22(29)10-16-2-3-17(11-22)28(16)12-14-1-4-18(24)19(25)9-14/h1,4-9,16-17,29H,2-3,10-13H2.
What are the key properties of 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 417.89 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloropyrrolo[2,3-c]pyridin-1-yl)methyl]-8-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 110215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).