4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C25H34ClFN4O2 — CID 168962897

IUPAC4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCC(C)N(c1ccc(F)cc1)C1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C25H34ClFN4O2/c1-17(2)30(20-7-5-19(27)6-8-20)21-9-11-22(12-10-21)31-25(32)24(26)23(15-29-31)28-14-18-4-3-13-33-16-18/h5-8,15,17-18,21-22,28H,3-4,9-14,16H2,1-2H3/t18-,21?,22?/m1/s1
InChIKeyQSJWFQALZPLGEN-OSFYOIPJSA-N
MW477.02 g/mol
LogP5.27
Rot. Bonds7

About 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168962897) has the molecular formula C25H34ClFN4O2 and a molecular weight of 477.02 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168962897
Molecular FormulaC25H34ClFN4O2
Molecular Weight477.02 g/mol
Exact Mass476.24
IUPAC Name4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESCC(C)N(c1ccc(F)cc1)C1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C25H34ClFN4O2/c1-17(2)30(20-7-5-19(27)6-8-20)21-9-11-22(12-10-21)31-25(32)24(26)23(15-29-31)28-14-18-4-3-13-33-16-18/h5-8,15,17-18,21-22,28H,3-4,9-14,16H2,1-2H3/t18-,21?,22?/m1/s1
InChIKeyQSJWFQALZPLGEN-OSFYOIPJSA-N
XLogP5.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.02
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168962897) is 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is CC(C)N(c1ccc(F)cc1)C1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is QSJWFQALZPLGEN-OSFYOIPJSA-N. The full InChI is InChI=1S/C25H34ClFN4O2/c1-17(2)30(20-7-5-19(27)6-8-20)21-9-11-22(12-10-21)31-25(32)24(26)23(15-29-31)28-14-18-4-3-13-33-16-18/h5-8,15,17-18,21-22,28H,3-4,9-14,16H2,1-2H3/t18-,21?,22?/m1/s1.
What are the key properties of 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 477.02 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-fluoro-N-propan-2-ylanilino)cyclohexyl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168962897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).