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

C24H23ClF2N4O2 — CID 68755900

IUPAC[(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](CCOc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C24H23ClF2N4O2/c1-15-10-18(12-29-30-15)24(32)31-8-6-16(7-9-33-23-5-3-19(25)13-28-23)20(14-31)17-2-4-21(26)22(27)11-17/h2-5,10-13,16,20H,6-9,14H2,1H3/t16-,20-/m0/s1
InChIKeyIJSMDJBEMPZJCX-JXFKEZNVSA-N
MW472.92 g/mol
LogP4.83
Rot. Bonds6

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

[(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone (PubChem CID 68755900) has the molecular formula C24H23ClF2N4O2 and a molecular weight of 472.92 g/mol. Its IUPAC name is [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
PubChem CID68755900
Molecular FormulaC24H23ClF2N4O2
Molecular Weight472.92 g/mol
Exact Mass472.15
IUPAC Name[(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](CCOc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1
InChIInChI=1S/C24H23ClF2N4O2/c1-15-10-18(12-29-30-15)24(32)31-8-6-16(7-9-33-23-5-3-19(25)13-28-23)20(14-31)17-2-4-21(26)22(27)11-17/h2-5,10-13,16,20H,6-9,14H2,1H3/t16-,20-/m0/s1
InChIKeyIJSMDJBEMPZJCX-JXFKEZNVSA-N
XLogP4.83
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The IUPAC name of [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone (CID 68755900) is [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The canonical SMILES for [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](CCOc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)cnn1.
What is the InChIKey of [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
The InChIKey is IJSMDJBEMPZJCX-JXFKEZNVSA-N. The full InChI is InChI=1S/C24H23ClF2N4O2/c1-15-10-18(12-29-30-15)24(32)31-8-6-16(7-9-33-23-5-3-19(25)13-28-23)20(14-31)17-2-4-21(26)22(27)11-17/h2-5,10-13,16,20H,6-9,14H2,1H3/t16-,20-/m0/s1.
What are the key properties of [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone?
[(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone has a molecular weight of 472.92 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(6-methylpyridazin-4-yl)methanone is sourced from PubChem (CID 68755900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).