4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

C28H39ClFN5O2 — CID 168963001

IUPAC4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN1CC[C@H](CN(c2ccc(F)cc2)C2CCC(n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)CC2)C1
InChIInChI=1S/C28H39ClFN5O2/c1-33-13-12-21(17-33)18-34(23-6-4-22(30)5-7-23)24-8-10-25(11-9-24)35-28(36)27(29)26(16-32-35)31-15-20-3-2-14-37-19-20/h4-7,16,20-21,24-25,31H,2-3,8-15,17-19H2,1H3/t20-,21-,24?,25?/m0/s1
InChIKeyFSPIHYKBUZVCPA-SKGAXEKPSA-N
MW532.10 g/mol
LogP4.82
Rot. Bonds8

About 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168963001) has the molecular formula C28H39ClFN5O2 and a molecular weight of 532.10 g/mol. Its IUPAC name is 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168963001
Molecular FormulaC28H39ClFN5O2
Molecular Weight532.10 g/mol
Exact Mass531.28
IUPAC Name4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCN1CC[C@H](CN(c2ccc(F)cc2)C2CCC(n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)CC2)C1
InChIInChI=1S/C28H39ClFN5O2/c1-33-13-12-21(17-33)18-34(23-6-4-22(30)5-7-23)24-8-10-25(11-9-24)35-28(36)27(29)26(16-32-35)31-15-20-3-2-14-37-19-20/h4-7,16,20-21,24-25,31H,2-3,8-15,17-19H2,1H3/t20-,21-,24?,25?/m0/s1
InChIKeyFSPIHYKBUZVCPA-SKGAXEKPSA-N
XLogP4.82
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.10
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168963001) is 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is CN1CC[C@H](CN(c2ccc(F)cc2)C2CCC(n3ncc(NC[C@@H]4CCCOC4)c(Cl)c3=O)CC2)C1.
What is the InChIKey of 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is FSPIHYKBUZVCPA-SKGAXEKPSA-N. The full InChI is InChI=1S/C28H39ClFN5O2/c1-33-13-12-21(17-33)18-34(23-6-4-22(30)5-7-23)24-8-10-25(11-9-24)35-28(36)27(29)26(16-32-35)31-15-20-3-2-14-37-19-20/h4-7,16,20-21,24-25,31H,2-3,8-15,17-19H2,1H3/t20-,21-,24?,25?/m0/s1.
What are the key properties of 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 532.10 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[4-fluoro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]cyclohexyl]-5-[[(3S)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168963001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).