7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one

C20H19F2N5O2 — CID 90654728

IUPAC7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc(=O)n2nc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)ccc2n1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-20(29)27-17(24-11)4-5-18(25-27)26-10-12(9-23)14(8-19(26)28)15-7-13(21)2-3-16(15)22/h2-7,12,14H,8-10,23H2,1H3/t12-,14-/m0/s1
InChIKeyDXFUNWKYEDMXBV-JSGCOSHPSA-N
MW399.40 g/mol
LogP1.77
Rot. Bonds3

About 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one

7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 90654728) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one
PubChem CID90654728
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cc(=O)n2nc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)ccc2n1
InChIInChI=1S/C20H19F2N5O2/c1-11-6-20(29)27-17(24-11)4-5-18(25-27)26-10-12(9-23)14(8-19(26)28)15-7-13(21)2-3-16(15)22/h2-7,12,14H,8-10,23H2,1H3/t12-,14-/m0/s1
InChIKeyDXFUNWKYEDMXBV-JSGCOSHPSA-N
XLogP1.77
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one (CID 90654728) is 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one is Cc1cc(=O)n2nc(N3C[C@H](CN)[C@@H](c4cc(F)ccc4F)CC3=O)ccc2n1.
What is the InChIKey of 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is DXFUNWKYEDMXBV-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-11-6-20(29)27-17(24-11)4-5-18(25-27)26-10-12(9-23)14(8-19(26)28)15-7-13(21)2-3-16(15)22/h2-7,12,14H,8-10,23H2,1H3/t12-,14-/m0/s1.
What are the key properties of 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one?
7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 399.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]-2-methylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 90654728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).