[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone

C22H21F5N2O5 — CID 138473857

IUPAC[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C22H21F5N2O5/c1-12(22(25,26)27)34-16-7-6-15(28-19(16)31-2)20(30)29-9-8-21(17(10-29)32-11-33-21)13-4-3-5-14(23)18(13)24/h3-7,12,17H,8-11H2,1-2H3/t12?,17?,21-/m1/s1
InChIKeyMEAAETDIHUUWPC-MJPVEZATSA-N
MW488.41 g/mol
LogP3.81
Rot. Bonds5

About [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone

[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone (PubChem CID 138473857) has the molecular formula C22H21F5N2O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone
PubChem CID138473857
Molecular FormulaC22H21F5N2O5
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Name[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C22H21F5N2O5/c1-12(22(25,26)27)34-16-7-6-15(28-19(16)31-2)20(30)29-9-8-21(17(10-29)32-11-33-21)13-4-3-5-14(23)18(13)24/h3-7,12,17H,8-11H2,1-2H3/t12?,17?,21-/m1/s1
InChIKeyMEAAETDIHUUWPC-MJPVEZATSA-N
XLogP3.81
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone with MolForge

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Related Compounds

[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(2,2,3,3-tetrafluoropropoxy)-2-pyridinyl]methanone
CID 121387508
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387680
[(7aR)-7a-[6-(trifluoromethyl)-2-pyridinyl]-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3,3-difluorocyclobutyl)methoxy]-6-methoxy-2-pyridinyl]methanone
CID 121387522
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
CID 138473888
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[(2,2,3,3-tetrafluorocyclobutyl)methoxy]-2-pyridinyl]methanone
CID 153321321
[7a-(3-chlorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-pyridinyl]methanone
CID 121387753
[7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387601
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 138473969
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-(3,3,4,4-tetrafluorobutan-2-yloxy)phenyl]methanone
CID 121387727
[(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
CID 121387403
6-[[6-[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]-2-methoxy-3-pyridinyl]oxymethyl]bicyclo[3.1.0]hexan-3-one;[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(3-hydroxy-6-bicyclo[3.1.0]hexanyl)methoxy]-6-methoxy-2-pyridinyl]methanone;deuterioethane;deuteriomethylphosphane
CID 158295472
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387293

Frequently Asked Questions

What is the IUPAC name of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone?
The IUPAC name of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone (CID 138473857) is [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone.
What is the SMILES notation for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone?
The canonical SMILES for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4F)OCOC3C2)ccc1OC(C)C(F)(F)F.
What is the InChIKey of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone?
The InChIKey is MEAAETDIHUUWPC-MJPVEZATSA-N. The full InChI is InChI=1S/C22H21F5N2O5/c1-12(22(25,26)27)34-16-7-6-15(28-19(16)31-2)20(30)29-9-8-21(17(10-29)32-11-33-21)13-4-3-5-14(23)18(13)24/h3-7,12,17H,8-11H2,1-2H3/t12?,17?,21-/m1/s1.
What are the key properties of [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone?
[(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone has a molecular weight of 488.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR)-7a-(2,3-difluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl]methanone is sourced from PubChem (CID 138473857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).