4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

C23H30ClFN4O3 — CID 168964045

IUPAC4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCc1nc(F)ccc1[C@H](O)C1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H30ClFN4O3/c1-14-18(8-9-20(25)28-14)22(30)16-4-6-17(7-5-16)29-23(31)21(24)19(12-27-29)26-11-15-3-2-10-32-13-15/h8-9,12,15-17,22,26,30H,2-7,10-11,13H2,1H3/t15?,16?,17?,22-/m1/s1
InChIKeyQYWNPLRWNMRBDW-JKXYTJSFSA-N
MW464.97 g/mol
LogP4.04
Rot. Bonds6

About 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one

4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (PubChem CID 168964045) has the molecular formula C23H30ClFN4O3 and a molecular weight of 464.97 g/mol. Its IUPAC name is 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
PubChem CID168964045
Molecular FormulaC23H30ClFN4O3
Molecular Weight464.97 g/mol
Exact Mass464.20
IUPAC Name4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
SMILESCc1nc(F)ccc1[C@H](O)C1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H30ClFN4O3/c1-14-18(8-9-20(25)28-14)22(30)16-4-6-17(7-5-16)29-23(31)21(24)19(12-27-29)26-11-15-3-2-10-32-13-15/h8-9,12,15-17,22,26,30H,2-7,10-11,13H2,1H3/t15?,16?,17?,22-/m1/s1
InChIKeyQYWNPLRWNMRBDW-JKXYTJSFSA-N
XLogP4.04
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[1-[(1R)-1-(2,4-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 170116134
4-chloro-2-[1-(2-methylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963482
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963289
4-chloro-2-[1-(2,6-dimethylphenyl)piperidin-4-yl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168963336
4-chloro-5-[[(3S)-oxan-3-yl]methylamino]-2-(1-phenylpiperidin-4-yl)pyridazin-3-one
CID 168963423
4-chloro-2-[1-(3-fluoro-4-pyridinyl)piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964255
4-chloro-2-[(4S)-1-(2-fluorophenyl)-2-oxopiperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
CID 168964102
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-[2-(dimethylamino)ethyl]piperidine-1-carboxamide
CID 168964260
1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
CID 168963638
4-chloro-2-[1-(4-cyclopropylphenyl)sulfanylpiperidin-4-yl]-5-(oxan-3-ylmethylamino)pyridazin-3-one
CID 168963522
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]benzonitrile
CID 168963290
4-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanylbenzamide
CID 168963125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one (CID 168964045) is 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is Cc1nc(F)ccc1[C@H](O)C1CCC(n2ncc(NCC3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
The InChIKey is QYWNPLRWNMRBDW-JKXYTJSFSA-N. The full InChI is InChI=1S/C23H30ClFN4O3/c1-14-18(8-9-20(25)28-14)22(30)16-4-6-17(7-5-16)29-23(31)21(24)19(12-27-29)26-11-15-3-2-10-32-13-15/h8-9,12,15-17,22,26,30H,2-7,10-11,13H2,1H3/t15?,16?,17?,22-/m1/s1.
What are the key properties of 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one?
4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one has a molecular weight of 464.97 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[(R)-(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]cyclohexyl]-5-(oxan-3-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 168964045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).