7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one

C19H17F4N5O — CID 70794333

IUPAC7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1nc2ccc(N3CCC(c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c(=O)c1F
InChIInChI=1S/C19H17F4N5O/c1-9-18(23)19(29)28-16(25-9)2-3-17(26-28)27-5-4-10(15(24)8-27)11-6-13(21)14(22)7-12(11)20/h2-3,6-7,10,15H,4-5,8,24H2,1H3/t10?,15-/m0/s1
InChIKeyNMUYRJYAXBBMBE-WRXSAAJRSA-N
MW407.37 g/mol
LogP2.28
Rot. Bonds2

About 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one

7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 70794333) has the molecular formula C19H17F4N5O and a molecular weight of 407.37 g/mol. Its IUPAC name is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one
PubChem CID70794333
Molecular FormulaC19H17F4N5O
Molecular Weight407.37 g/mol
Exact Mass407.14
IUPAC Name7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1nc2ccc(N3CCC(c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c(=O)c1F
InChIInChI=1S/C19H17F4N5O/c1-9-18(23)19(29)28-16(25-9)2-3-17(26-28)27-5-4-10(15(24)8-27)11-6-13(21)14(22)7-12(11)20/h2-3,6-7,10,15H,4-5,8,24H2,1H3/t10?,15-/m0/s1
InChIKeyNMUYRJYAXBBMBE-WRXSAAJRSA-N
XLogP2.28
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one (CID 70794333) is 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one is Cc1nc2ccc(N3CCC(c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c(=O)c1F.
What is the InChIKey of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is NMUYRJYAXBBMBE-WRXSAAJRSA-N. The full InChI is InChI=1S/C19H17F4N5O/c1-9-18(23)19(29)28-16(25-9)2-3-17(26-28)27-5-4-10(15(24)8-27)11-6-13(21)14(22)7-12(11)20/h2-3,6-7,10,15H,4-5,8,24H2,1H3/t10?,15-/m0/s1.
What are the key properties of 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one?
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 407.37 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)piperidin-1-yl]-3-fluoro-2-methylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 70794333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).