[(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

C24H29FN2OS — CID 92572408

IUPAC[(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
SMILESO=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21
InChIInChI=1S/C24H29FN2OS/c25-22-9-5-4-8-19(22)24(28)27-15-20(17-11-13-29-16-17)21-14-26(12-10-23(21)27)18-6-2-1-3-7-18/h4-5,8-9,11,13,16,18,20-21,23H,1-3,6-7,10,12,14-15H2/t20-,21-,23-/m1/s1
InChIKeyMHUGXOPZZCWBDU-MQSCRBSSSA-N
MW412.57 g/mol
LogP5.15
Rot. Bonds3

About [(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

[(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 (PubChem CID 92572408) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92572408
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name[(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
SMILESO=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21
InChIInChI=1S/C24H29FN2OS/c25-22-9-5-4-8-19(22)24(28)27-15-20(17-11-13-29-16-17)21-14-26(12-10-23(21)27)18-6-2-1-3-7-18/h4-5,8-9,11,13,16,18,20-21,23H,1-3,6-7,10,12,14-15H2/t20-,21-,23-/m1/s1
InChIKeyMHUGXOPZZCWBDU-MQSCRBSSSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(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)-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
[(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
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
[(3R,3aR,7aS)-5-(cyclohexylmethyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92578403
(2-fluorophenyl)-[2-(2-hydroxycyclopentyl)piperidin-1-yl]methanone
CID 79537046
[(3R,3aR,7aS)-5-[(2-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92562062
(3-bromo-2-fluorophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 106544997
(2-fluorophenyl)-(2-piperidin-4-ylpyrrolidin-1-yl)methanone
CID 60978270
1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 60659210
(2-fluorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331527
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccccc1F)N1C[C@H](c2ccsc2)[C@H]2CN(C3CCCCC3)CC[C@H]21.
What is the InChIKey of [(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?
The InChIKey is MHUGXOPZZCWBDU-MQSCRBSSSA-N. The full InChI is InChI=1S/C24H29FN2OS/c25-22-9-5-4-8-19(22)24(28)27-15-20(17-11-13-29-16-17)21-14-26(12-10-23(21)27)18-6-2-1-3-7-18/h4-5,8-9,11,13,16,18,20-21,23H,1-3,6-7,10,12,14-15H2/t20-,21-,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 412.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92572408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).