(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C23H25F2N3O — CID 92555165

IUPAC(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc2ccncc2n1CC1(O)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O/c1-15-8-17-6-7-26-12-22(17)28(15)14-23(29)10-18-3-4-19(11-23)27(18)13-16-2-5-20(24)21(25)9-16/h2,5-9,12,18-19,29H,3-4,10-11,13-14H2,1H3/t18-,19+,23?
InChIKeyMSRBGPRAXRVNAM-LIMIJEPZSA-N
MW397.47 g/mol
LogP4.18
Rot. Bonds4

About (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 92555165) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID92555165
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc2ccncc2n1CC1(O)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O/c1-15-8-17-6-7-26-12-22(17)28(15)14-23(29)10-18-3-4-19(11-23)27(18)13-16-2-5-20(24)21(25)9-16/h2,5-9,12,18-19,29H,3-4,10-11,13-14H2,1H3/t18-,19+,23?
InChIKeyMSRBGPRAXRVNAM-LIMIJEPZSA-N
XLogP4.18
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 92555165) is (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc2ccncc2n1CC1(O)C[C@H]2CC[C@@H](C1)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MSRBGPRAXRVNAM-LIMIJEPZSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-15-8-17-6-7-26-12-22(17)28(15)14-23(29)10-18-3-4-19(11-23)27(18)13-16-2-5-20(24)21(25)9-16/h2,5-9,12,18-19,29H,3-4,10-11,13-14H2,1H3/t18-,19+,23?.
What are the key properties of (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 397.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[(3,4-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 92555165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).