(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol

C23H29FN4O — CID 176995802

IUPAC(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(N3CCC4[C@H]3CCCN4c3cccc(F)c3)c2)C1
InChIInChI=1S/C23H29FN4O/c24-17-4-1-5-19(14-17)27-12-3-7-21-22(27)9-13-28(21)23-15-18(8-10-25-23)26-11-2-6-20(29)16-26/h1,4-5,8,10,14-15,20-22,29H,2-3,6-7,9,11-13,16H2/t20-,21+,22?/m0/s1
InChIKeyQGBZFTKWSLBNME-UGGDCYSXSA-N
MW396.51 g/mol
LogP3.43
Rot. Bonds3

About (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol

(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol (PubChem CID 176995802) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
PubChem CID176995802
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol
SMILESO[C@H]1CCCN(c2ccnc(N3CCC4[C@H]3CCCN4c3cccc(F)c3)c2)C1
InChIInChI=1S/C23H29FN4O/c24-17-4-1-5-19(14-17)27-12-3-7-21-22(27)9-13-28(21)23-15-18(8-10-25-23)26-11-2-6-20(29)16-26/h1,4-5,8,10,14-15,20-22,29H,2-3,6-7,9,11-13,16H2/t20-,21+,22?/m0/s1
InChIKeyQGBZFTKWSLBNME-UGGDCYSXSA-N
XLogP3.43
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol with MolForge

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Related Compounds

(4aS,8aS)-1-(3-fluorophenyl)-5-(4-piperidin-1-yl-2-pyridinyl)-2,3,4,4a,6,7,8,8a-octahydro-1,5-naphthyridine
CID 171539664
4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
CID 171539670
ethane;1-(3-fluorophenyl)piperidin-3-ol
CID 171539689
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171539449
(3aR,7aR)-4-(3-fluorophenyl)-1-[4-[4-(2-propoxyethoxymethyl)piperidin-1-yl]-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;butane;ethane
CID 176933365
(3aR,7aR)-1-[4-(3-azabicyclo[3.1.1]heptan-3-yl)-2-pyridinyl]-4-(3-methylphenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171540454
2-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]acetamide
CID 171539385
3-[3-[(3aS,7aS)-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]phenyl]propanamide
CID 176995918
(3S,3aS,7aS)-4-(3-fluorophenyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(4-piperidin-1-yl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine;ethane
CID 176933102
4-(azepan-1-yl)-N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]pyridin-2-amine
CID 171540304
N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-4-[(3S)-3-hydroxypiperidin-1-yl]pyridine-2-carboxamide
CID 162682695
1-(3,4-dichlorophenyl)piperidin-3-ol
CID 117012806

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol (CID 176995802) is (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol is O[C@H]1CCCN(c2ccnc(N3CCC4[C@H]3CCCN4c3cccc(F)c3)c2)C1.
What is the InChIKey of (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol?
The InChIKey is QGBZFTKWSLBNME-UGGDCYSXSA-N. The full InChI is InChI=1S/C23H29FN4O/c24-17-4-1-5-19(14-17)27-12-3-7-21-22(27)9-13-28(21)23-15-18(8-10-25-23)26-11-2-6-20(29)16-26/h1,4-5,8,10,14-15,20-22,29H,2-3,6-7,9,11-13,16H2/t20-,21+,22?/m0/s1.
What are the key properties of (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol?
(3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol has a molecular weight of 396.51 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]piperidin-3-ol is sourced from PubChem (CID 176995802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).