[(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

C24H24F5N3O5 — CID 121387522

IUPAC[(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
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C24H24F5N3O5/c1-34-20-16(35-12-14-9-22(25,26)10-14)6-5-15(30-20)21(33)32-8-7-23(19(11-32)36-13-37-23)17-3-2-4-18(31-17)24(27,28)29/h2-6,14,19H,7-13H2,1H3/t19?,23-/m1/s1
InChIKeyBXQMJSZNOOJZNL-LEQGEALCSA-N
MW529.46 g/mol
LogP4.04
Rot. Bonds6

About [(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

[(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 (PubChem CID 121387522) has the molecular formula C24H24F5N3O5 and a molecular weight of 529.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121387522
Molecular FormulaC24H24F5N3O5
Molecular Weight529.46 g/mol
Exact Mass529.16
IUPAC Name[(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
SMILESCOc1nc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C24H24F5N3O5/c1-34-20-16(35-12-14-9-22(25,26)10-14)6-5-15(30-20)21(33)32-8-7-23(19(11-32)36-13-37-23)17-3-2-4-18(31-17)24(27,28)29/h2-6,14,19H,7-13H2,1H3/t19?,23-/m1/s1
InChIKeyBXQMJSZNOOJZNL-LEQGEALCSA-N
XLogP4.04
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1nc(C(=O)N2CC[C@]3(c4cccc(C(F)(F)F)n4)OCOC3C2)ccc1OCC1CC(F)(F)C1.
What is the InChIKey of [(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?
The InChIKey is BXQMJSZNOOJZNL-LEQGEALCSA-N. The full InChI is InChI=1S/C24H24F5N3O5/c1-34-20-16(35-12-14-9-22(25,26)10-14)6-5-15(30-20)21(33)32-8-7-23(19(11-32)36-13-37-23)17-3-2-4-18(31-17)24(27,28)29/h2-6,14,19H,7-13H2,1H3/t19?,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 529.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121387522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).