[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone

C24H28ClN5O — CID 159993375

IUPAC[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CCc2ccc(Cl)nn2)c1
InChIInChI=1S/C24H28ClN5O/c1-16-6-9-22(30-14-12-18(3)28-30)20(15-16)24(31)29-13-4-5-17(2)21(29)10-7-19-8-11-23(25)27-26-19/h6,8-9,11-12,14-15,17,21H,4-5,7,10,13H2,1-3H3/t17-,21?/m1/s1
InChIKeyOHFQVMZQULFPDO-OQHSHRKDSA-N
MW437.98 g/mol
LogP4.81
Rot. Bonds5

About [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone

[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone (PubChem CID 159993375) has the molecular formula C24H28ClN5O and a molecular weight of 437.98 g/mol. Its IUPAC name is [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone
PubChem CID159993375
Molecular FormulaC24H28ClN5O
Molecular Weight437.98 g/mol
Exact Mass437.20
IUPAC Name[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone
SMILESCc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CCc2ccc(Cl)nn2)c1
InChIInChI=1S/C24H28ClN5O/c1-16-6-9-22(30-14-12-18(3)28-30)20(15-16)24(31)29-13-4-5-17(2)21(29)10-7-19-8-11-23(25)27-26-19/h6,8-9,11-12,14-15,17,21H,4-5,7,10,13H2,1-3H3/t17-,21?/m1/s1
InChIKeyOHFQVMZQULFPDO-OQHSHRKDSA-N
XLogP4.81
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[(2R,3R)-3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]piperidin-2-yl]ethyl]pyridine-3-carbonitrile
CID 153141644
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
[5-methyl-2-(4-methyltriazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147144518
[5-methyl-2-(triazol-1-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147785003
[5-methyl-2-(triazol-2-yl)phenyl]-[(2R,3S)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 147393039
[(2R,3R)-3-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethyl]piperidin-1-yl]-[5-methyl-2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 158295451
[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149117607
[5-methyl-2-[2-[[3-methyl-1-[5-methyl-2-(3-methylpyrazol-1-yl)benzoyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-4-yl]methyl]-4-pyridinyl]phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123407128
[(2R,3R)-2-[2-(3-isocyano-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 149223940
4-methyl-2-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidine-1-carbonyl]benzonitrile
CID 149105366
[(2R,3R)-2-[2-(5-fluoro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 147207928
[(2R,3R)-3-methyl-2-[2-(5-methyl-2-pyridinyl)ethyl]piperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 148926189

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone (CID 159993375) is [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone is Cc1ccc(-n2ccc(C)n2)c(C(=O)N2CCC[C@@H](C)C2CCc2ccc(Cl)nn2)c1.
What is the InChIKey of [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone?
The InChIKey is OHFQVMZQULFPDO-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H28ClN5O/c1-16-6-9-22(30-14-12-18(3)28-30)20(15-16)24(31)29-13-4-5-17(2)21(29)10-7-19-8-11-23(25)27-26-19/h6,8-9,11-12,14-15,17,21H,4-5,7,10,13H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone?
[(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone has a molecular weight of 437.98 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[2-(6-chloropyridazin-3-yl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(3-methylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 159993375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).