[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

C20H20ClF3N4O2S — CID 165394935

IUPAC[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@@H]2CC[C@@H](Nc3nnc(Cl)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H20ClF3N4O2S/c21-17-6-13(20(22,23)24)18(27-26-17)25-14-2-1-10-7-28(8-12(10)14)19(29)16-5-11-9-30-4-3-15(11)31-16/h5-6,10,12,14H,1-4,7-9H2,(H,25,27)/t10-,12+,14+/m0/s1
InChIKeyRSSGIHAQMOXPKI-ZKYQVNSYSA-N
MW472.92 g/mol
LogP4.25
Rot. Bonds3

About [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (PubChem CID 165394935) has the molecular formula C20H20ClF3N4O2S and a molecular weight of 472.92 g/mol. Its IUPAC name is [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
PubChem CID165394935
Molecular FormulaC20H20ClF3N4O2S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCOC2)N1C[C@@H]2CC[C@@H](Nc3nnc(Cl)cc3C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H20ClF3N4O2S/c21-17-6-13(20(22,23)24)18(27-26-17)25-14-2-1-10-7-28(8-12(10)14)19(29)16-5-11-9-30-4-3-15(11)31-16/h5-6,10,12,14H,1-4,7-9H2,(H,25,27)/t10-,12+,14+/m0/s1
InChIKeyRSSGIHAQMOXPKI-ZKYQVNSYSA-N
XLogP4.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone with MolForge

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 120658273
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-(3,5-dimethylpiperazin-1-yl)methanone
CID 122147908
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl(piperazin-1-yl)methanone
CID 82511811
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[3-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]piperidin-1-yl]methanone
CID 86887989
[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 171491000
[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
CID 86903571
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95286891
(3aS,7aS)-2-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627226
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979073
N-pyrrolidin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide
CID 119453037
6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]methanone
CID 95606658
N-[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-amine;hydrochloride
CID 166794417

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The IUPAC name of [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (CID 165394935) is [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.
What is the SMILES notation for [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The canonical SMILES for [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is O=C(c1cc2c(s1)CCOC2)N1C[C@@H]2CC[C@@H](Nc3nnc(Cl)cc3C(F)(F)F)[C@@H]2C1.
What is the InChIKey of [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The InChIKey is RSSGIHAQMOXPKI-ZKYQVNSYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2S/c21-17-6-13(20(22,23)24)18(27-26-17)25-14-2-1-10-7-28(8-12(10)14)19(29)16-5-11-9-30-4-3-15(11)31-16/h5-6,10,12,14H,1-4,7-9H2,(H,25,27)/t10-,12+,14+/m0/s1.
What are the key properties of [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
[(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone has a molecular weight of 472.92 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-4-[[6-chloro-4-(trifluoromethyl)pyridazin-3-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is sourced from PubChem (CID 165394935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).