[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone

C23H21ClF2N4O2 — CID 149383396

IUPAC[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C23H21ClF2N4O2/c1-14-8-17(10-28-29-14)23(31)30-7-6-16(13-32-22-5-3-18(24)11-27-22)19(12-30)15-2-4-20(25)21(26)9-15/h2-5,8-11,16,19H,6-7,12-13H2,1H3/t16?,19-/m1/s1
InChIKeyYMCFESYTOHPLIA-LRTDYKAYSA-N
MW458.90 g/mol
LogP4.44
Rot. Bonds5

About [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone

[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 149383396) has the molecular formula C23H21ClF2N4O2 and a molecular weight of 458.90 g/mol. Its IUPAC name is [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
PubChem CID149383396
Molecular FormulaC23H21ClF2N4O2
Molecular Weight458.90 g/mol
Exact Mass458.13
IUPAC Name[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCC(COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C23H21ClF2N4O2/c1-14-8-17(10-28-29-14)23(31)30-7-6-16(13-32-22-5-3-18(24)11-27-22)19(12-30)15-2-4-20(25)21(26)9-15/h2-5,8-11,16,19H,6-7,12-13H2,1H3/t16?,19-/m1/s1
InChIKeyYMCFESYTOHPLIA-LRTDYKAYSA-N
XLogP4.44
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-(3-(4-((pyridin-2-yloxy)(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)butyl)isonicotinamide
CID 11180743
3,5-dichloro-N-(3-(4-((4-(trifluoromethyl)phenyl)(6-(trifluoromethyl)pyridin-2-yloxy)methyl)piperidin-1-yl)butyl)isonicotinamide
CID 11193076
3,5-Dichloro-N-[3-(4-{[(3-methylpyridin-2-yl)oxy][4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)butyl]pyridine-4-carboxamide
CID 11204141
3,5-Dichloro-N-[3-(4-{[(4-methylpyridin-2-yl)oxy][4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)butyl]pyridine-4-carboxamide
CID 11238728
3,5-Dichloro-N-[3-(4-{[(4-chloropyridin-2-yl)oxy][4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)butyl]pyridine-4-carboxamide
CID 11250534
3,5-Dichloro-N-[3-(4-{[(6-methylpyridin-2-yl)oxy][4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)butyl]pyridine-4-carboxamide
CID 11261876
2-(3-chlorobenzyloxy)-N,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide
CID 44409949
3,5-dichloro-N-(3-(4-((6-chloropyridin-2-yloxy)(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)butyl)isonicotinamide
CID 52918140
[5-(3-Chloro-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 71720725
5-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 58046459
[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 58046464
N-[6-chloro-5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)pyridin-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 117609697

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The IUPAC name of [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 149383396) is [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone.
What is the SMILES notation for [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The canonical SMILES for [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CCC(COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1.
What is the InChIKey of [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The InChIKey is YMCFESYTOHPLIA-LRTDYKAYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O2/c1-14-8-17(10-28-29-14)23(31)30-7-6-16(13-32-22-5-3-18(24)11-27-22)19(12-30)15-2-4-20(25)21(26)9-15/h2-5,8-11,16,19H,6-7,12-13H2,1H3/t16?,19-/m1/s1.
What are the key properties of [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
[(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone has a molecular weight of 458.90 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 149383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).