[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone

C24H22FN3O2S — CID 92572403

IUPAC[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccsc1)CN2C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O2S/c25-20-6-2-1-5-17(20)23(29)28-14-18(16-9-12-31-15-16)19-13-27(11-8-22(19)28)24(30)21-7-3-4-10-26-21/h1-7,9-10,12,15,18-19,22H,8,11,13-14H2/t18-,19-,22-/m1/s1
InChIKeyHPELPYMWTBQOHG-WOIUINJBSA-N
MW435.52 g/mol
LogP4.05
Rot. Bonds3

About [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone

[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 92572403) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
PubChem CID92572403
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccsc1)CN2C(=O)c1ccccc1F
InChIInChI=1S/C24H22FN3O2S/c25-20-6-2-1-5-17(20)23(29)28-14-18(16-9-12-31-15-16)19-13-27(11-8-22(19)28)24(30)21-7-3-4-10-26-21/h1-7,9-10,12,15,18-19,22H,8,11,13-14H2/t18-,19-,22-/m1/s1
InChIKeyHPELPYMWTBQOHG-WOIUINJBSA-N
XLogP4.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone with MolForge

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Related Compounds

[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572408
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572411
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 53378287
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600253
2-fluoro-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]benzamide
CID 110821143
[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92574107
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92570293
1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110143084
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 92560867

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone (CID 92572403) is [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccn1)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccsc1)CN2C(=O)c1ccccc1F.
What is the InChIKey of [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is HPELPYMWTBQOHG-WOIUINJBSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c25-20-6-2-1-5-17(20)23(29)28-14-18(16-9-12-31-15-16)19-13-27(11-8-22(19)28)24(30)21-7-3-4-10-26-21/h1-7,9-10,12,15,18-19,22H,8,11,13-14H2/t18-,19-,22-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone?
[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 435.52 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 92572403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).