[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen

C25H29F3N2O4 — CID 158561479

IUPAC[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1NCC1CC(F)(F)C1.[H][H]
InChIInChI=1S/C25H27F3N2O4.H2/c1-32-21-9-17(5-6-20(21)29-13-16-11-24(27,28)12-16)23(31)30-8-7-25(22(14-30)33-15-34-25)18-3-2-4-19(26)10-18;/h2-6,9-10,16,22,29H,7-8,11-15H2,1H3;1H
InChIKeyHQYCGMKJENSEKV-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.65
Rot. Bonds6

About [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen

[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen (PubChem CID 158561479) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
PubChem CID158561479
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen
SMILESCOc1cc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1NCC1CC(F)(F)C1.[H][H]
InChIInChI=1S/C25H27F3N2O4.H2/c1-32-21-9-17(5-6-20(21)29-13-16-11-24(27,28)12-16)23(31)30-8-7-25(22(14-30)33-15-34-25)18-3-2-4-19(26)10-18;/h2-6,9-10,16,22,29H,7-8,11-15H2,1H3;1H
InChIKeyHQYCGMKJENSEKV-UHFFFAOYSA-N
XLogP4.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl)-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
CID 121387635
[(7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
CID 121387471
[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
[(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
[(7aS)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-chloro-4-(2-fluoro-2-methylpropoxy)phenyl]methanone
CID 121387464
[(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
[(7aR)-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-fluoro-2-methylpropoxy)-3-methoxyphenyl]methanone
CID 121387320
[(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
[(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
[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
[7a-(4-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]methanone;molecular hydrogen
CID 161094301
[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-(hydroxymethoxy)-2-pyridinyl]methanone
CID 172721417

Frequently Asked Questions

What is the IUPAC name of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen?
The IUPAC name of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen (CID 158561479) is [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen.
What is the SMILES notation for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen?
The canonical SMILES for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(c4cccc(F)c4)OCOC3C2)ccc1NCC1CC(F)(F)C1.[H][H].
What is the InChIKey of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen?
The InChIKey is HQYCGMKJENSEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O4.H2/c1-32-21-9-17(5-6-20(21)29-13-16-11-24(27,28)12-16)23(31)30-8-7-25(22(14-30)33-15-34-25)18-3-2-4-19(26)10-18;/h2-6,9-10,16,22,29H,7-8,11-15H2,1H3;1H.
What are the key properties of [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen?
[7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen has a molecular weight of 478.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methylamino]-3-methoxyphenyl]methanone;molecular hydrogen is sourced from PubChem (CID 158561479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).