[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone

C25H23ClFN3O3 — CID 158897775

IUPAC[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc5c4OCCO5)c3)c(Cl)c2)C[C@@H]1F
InChIInChI=1S/C25H23ClFN3O3/c1-15-5-7-30(14-22(15)27)25(31)16-2-3-19(21(26)11-16)17-10-18(13-28-12-17)20-4-6-29-24-23(20)32-8-9-33-24/h2-4,6,10-13,15,22H,5,7-9,14H2,1H3/t15-,22-/m0/s1
InChIKeyJFAZJJFLAGUQGU-NYHFZMIOSA-N
MW467.93 g/mol
LogP5.06
Rot. Bonds3

About [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone

[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone (PubChem CID 158897775) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone
PubChem CID158897775
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Name[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc5c4OCCO5)c3)c(Cl)c2)C[C@@H]1F
InChIInChI=1S/C25H23ClFN3O3/c1-15-5-7-30(14-22(15)27)25(31)16-2-3-19(21(26)11-16)17-10-18(13-28-12-17)20-4-6-29-24-23(20)32-8-9-33-24/h2-4,6,10-13,15,22H,5,7-9,14H2,1H3/t15-,22-/m0/s1
InChIKeyJFAZJJFLAGUQGU-NYHFZMIOSA-N
XLogP5.06
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[(3-methoxy-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132256766
8-Chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one
CID 53326709
US9914740, VIII-32
CID 121363588
US9914740, VIII-28
CID 121363590
US9914740, VIII-21
CID 121363841
US9914740, VIII-33
CID 121363853
(R)-N-(1-(2-chlorophenyl) ethyl)-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 121363689
3-{2-[1-(3-Chlorobenzoyl)piperidin-4-YL]ethoxy}pyridine
CID 53151012
3-{2-[1-(2-Chlorobenzoyl)piperidin-4-YL]ethoxy}pyridine
CID 53151021
[4-[5-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
CID 24960027
[4-[5-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 24960028
[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
CID 59231707

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?
The IUPAC name of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone (CID 158897775) is [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone is C[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc5c4OCCO5)c3)c(Cl)c2)C[C@@H]1F.
What is the InChIKey of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?
The InChIKey is JFAZJJFLAGUQGU-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-15-5-7-30(14-22(15)27)25(31)16-2-3-19(21(26)11-16)17-10-18(13-28-12-17)20-4-6-29-24-23(20)32-8-9-33-24/h2-4,6,10-13,15,22H,5,7-9,14H2,1H3/t15-,22-/m0/s1.
What are the key properties of [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone?
[3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone has a molecular weight of 467.93 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 158897775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).