[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone

C24H25F3N2O5 — CID 86763283

IUPAC[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ncccc4F)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C24H25F3N2O5/c1-31-19-9-16(4-5-18(19)32-13-15-10-23(26,27)11-15)22(30)29-8-6-24(20(12-29)33-14-34-24)21-17(25)3-2-7-28-21/h2-5,7,9,15,20H,6,8,10-14H2,1H3/t20-,24+/m1/s1
InChIKeyYVBRUXYWMLCPQO-YKSBVNFPSA-N
MW478.47 g/mol
LogP3.77
Rot. Bonds6

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

[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone (PubChem CID 86763283) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
PubChem CID86763283
Molecular FormulaC24H25F3N2O5
Molecular Weight478.47 g/mol
Exact Mass478.17
IUPAC Name[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@]3(c4ncccc4F)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1
InChIInChI=1S/C24H25F3N2O5/c1-31-19-9-16(4-5-18(19)32-13-15-10-23(26,27)11-15)22(30)29-8-6-24(20(12-29)33-14-34-24)21-17(25)3-2-7-28-21/h2-5,7,9,15,20H,6,8,10-14H2,1H3/t20-,24+/m1/s1
InChIKeyYVBRUXYWMLCPQO-YKSBVNFPSA-N
XLogP3.77
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
[15-Methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-16-yl] pyridine-3-carboxylate
CID 127048262
[16-Methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate
CID 127050418
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 3244817
4-methoxy-N-methyl-3-(1-propan-2-ylpiperidin-4-yl)oxy-N-(pyridin-2-ylmethyl)benzamide
CID 24818892
1,3-Benzodioxol-5-yl[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 16189833
2-(1,3-benzodioxol-5-yl)-N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)acetamide
CID 42406482
[4-(2,2-Difluoroethyl)-2-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 60199269
(3-Methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 68153368
6-[2-[1-(2-Pyridylmethyl)-4-piperidyl]ethyl]-[1,3]dioxolo[4,5-f]isoindole-5,7-dione
CID 72944215
N-[(R)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413299
N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413430

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The IUPAC name of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone (CID 86763283) is [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone.
What is the SMILES notation for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The canonical SMILES for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CC[C@]3(c4ncccc4F)OCO[C@@H]3C2)ccc1OCC1CC(F)(F)C1.
What is the InChIKey of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
The InChIKey is YVBRUXYWMLCPQO-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-31-19-9-16(4-5-18(19)32-13-15-10-23(26,27)11-15)22(30)29-8-6-24(20(12-29)33-14-34-24)21-17(25)3-2-7-28-21/h2-5,7,9,15,20H,6,8,10-14H2,1H3/t20-,24+/m1/s1.
What are the key properties of [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone?
[(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone has a molecular weight of 478.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-(3-fluoro-2-pyridinyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[4-[(3,3-difluorocyclobutyl)methoxy]-3-methoxyphenyl]methanone is sourced from PubChem (CID 86763283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).