1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one

C24H28F2N2O — CID 92553167

IUPAC1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C24H28F2N2O/c1-16(2)24(29)28-15-21(18-6-8-19(25)9-7-18)22-14-27(11-10-23(22)28)13-17-4-3-5-20(26)12-17/h3-9,12,16,21-23H,10-11,13-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyGQPJMLDBTLVYFK-DNVJHFABSA-N
MW398.50 g/mol
LogP4.44
Rot. Bonds4

About 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one

1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one (PubChem CID 92553167) has the molecular formula C24H28F2N2O and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
PubChem CID92553167
Molecular FormulaC24H28F2N2O
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21
InChIInChI=1S/C24H28F2N2O/c1-16(2)24(29)28-15-21(18-6-8-19(25)9-7-18)22-14-27(11-10-23(22)28)13-17-4-3-5-20(26)12-17/h3-9,12,16,21-23H,10-11,13-15H2,1-2H3/t21-,22-,23-/m1/s1
InChIKeyGQPJMLDBTLVYFK-DNVJHFABSA-N
XLogP4.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

[(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
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-pyrimidin-2-yloxyphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110150824
[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 71532162
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
CID 92600284
[(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
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
CID 92585510
[(3R,3aR,7aS)-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560872
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(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
[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
2-[(3S,3aS,7aR)-3-(4-fluorophenyl)-1-propanoyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-N,N-diethylacetamide
CID 92585491

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one (CID 92553167) is 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(F)c3)CC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one?
The InChIKey is GQPJMLDBTLVYFK-DNVJHFABSA-N. The full InChI is InChI=1S/C24H28F2N2O/c1-16(2)24(29)28-15-21(18-6-8-19(25)9-7-18)22-14-27(11-10-23(22)28)13-17-4-3-5-20(26)12-17/h3-9,12,16,21-23H,10-11,13-15H2,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one?
1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one has a molecular weight of 398.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 92553167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).