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]-2-methylpropan-1-one

C22H27FN2OS — CID 92553171

IUPAC1-[(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]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C22H27FN2OS/c1-15(2)22(26)25-13-19(17-3-5-18(23)6-4-17)20-12-24(9-7-21(20)25)11-16-8-10-27-14-16/h3-6,8,10,14-15,19-21H,7,9,11-13H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyGGMKVFNEKGSMRS-NJDAHSKKSA-N
MW386.54 g/mol
LogP4.36
Rot. Bonds4

About 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]-2-methylpropan-1-one

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]-2-methylpropan-1-one (PubChem CID 92553171) has the molecular formula C22H27FN2OS and a molecular weight of 386.54 g/mol. Its IUPAC name is 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]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(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]-2-methylpropan-1-one
PubChem CID92553171
Molecular FormulaC22H27FN2OS
Molecular Weight386.54 g/mol
Exact Mass386.18
IUPAC Name1-[(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]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21
InChIInChI=1S/C22H27FN2OS/c1-15(2)22(26)25-13-19(17-3-5-18(23)6-4-17)20-12-24(9-7-21(20)25)11-16-8-10-27-14-16/h3-6,8,10,14-15,19-21H,7,9,11-13H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyGGMKVFNEKGSMRS-NJDAHSKKSA-N
XLogP4.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-2-methylpropan-1-one?
The IUPAC name of 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]-2-methylpropan-1-one (CID 92553171) is 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]-2-methylpropan-1-one.
What is the SMILES notation for 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]-2-methylpropan-1-one?
The canonical SMILES for 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]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccsc3)CC[C@H]21.
What is the InChIKey of 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]-2-methylpropan-1-one?
The InChIKey is GGMKVFNEKGSMRS-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H27FN2OS/c1-15(2)22(26)25-13-19(17-3-5-18(23)6-4-17)20-12-24(9-7-21(20)25)11-16-8-10-27-14-16/h3-6,8,10,14-15,19-21H,7,9,11-13H2,1-2H3/t19-,20-,21-/m1/s1.
What are the key properties of 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]-2-methylpropan-1-one?
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]-2-methylpropan-1-one has a molecular weight of 386.54 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-methylpropan-1-one is sourced from PubChem (CID 92553171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).