3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one

C44H35ClF4N12O5 — CID 165102035

IUPAC3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one
SMILESCCOc1cc2c(nn1)CN(c1ccc3nn(C)cc3c1)C(=O)N2c1ccc(OC(F)F)cc1.Cn1cc2cc(N3Cc4nnc(Cl)cc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1
InChIInChI=1S/C23H20F2N6O3.C21H15ClF2N6O2/c1-3-33-21-11-20-19(26-27-21)13-30(16-6-9-18-14(10-16)12-29(2)28-18)23(32)31(20)15-4-7-17(8-5-15)34-22(24)25;1-28-10-12-8-14(4-7-16(12)27-28)29-11-17-18(9-19(22)26-25-17)30(21(29)31)13-2-5-15(6-3-13)32-20(23)24/h4-12,22H,3,13H2,1-2H3;2-10,20H,11H2,1H3
InChIKeyYMLSKIHSUQYYRL-UHFFFAOYSA-N
MW923.29 g/mol
LogP9.54
Rot. Bonds10

About 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one

3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one (PubChem CID 165102035) has the molecular formula C44H35ClF4N12O5 and a molecular weight of 923.29 g/mol. Its IUPAC name is 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one
PubChem CID165102035
Molecular FormulaC44H35ClF4N12O5
Molecular Weight923.29 g/mol
Exact Mass922.25
IUPAC Name3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one
SMILESCCOc1cc2c(nn1)CN(c1ccc3nn(C)cc3c1)C(=O)N2c1ccc(OC(F)F)cc1.Cn1cc2cc(N3Cc4nnc(Cl)cc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1
InChIInChI=1S/C23H20F2N6O3.C21H15ClF2N6O2/c1-3-33-21-11-20-19(26-27-21)13-30(16-6-9-18-14(10-16)12-29(2)28-18)23(32)31(20)15-4-7-17(8-5-15)34-22(24)25;1-28-10-12-8-14(4-7-16(12)27-28)29-11-17-18(9-19(22)26-25-17)30(21(29)31)13-2-5-15(6-3-13)32-20(23)24/h4-12,22H,3,13H2,1-2H3;2-10,20H,11H2,1H3
InChIKeyYMLSKIHSUQYYRL-UHFFFAOYSA-N
XLogP9.54
TPSA161.99 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.29
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one?
The IUPAC name of 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one (CID 165102035) is 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one?
The canonical SMILES for 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one is CCOc1cc2c(nn1)CN(c1ccc3nn(C)cc3c1)C(=O)N2c1ccc(OC(F)F)cc1.Cn1cc2cc(N3Cc4nnc(Cl)cc4N(c4ccc(OC(F)F)cc4)C3=O)ccc2n1.
What is the InChIKey of 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one?
The InChIKey is YMLSKIHSUQYYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3.C21H15ClF2N6O2/c1-3-33-21-11-20-19(26-27-21)13-30(16-6-9-18-14(10-16)12-29(2)28-18)23(32)31(20)15-4-7-17(8-5-15)34-22(24)25;1-28-10-12-8-14(4-7-16(12)27-28)29-11-17-18(9-19(22)26-25-17)30(21(29)31)13-2-5-15(6-3-13)32-20(23)24/h4-12,22H,3,13H2,1-2H3;2-10,20H,11H2,1H3.
What are the key properties of 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one?
3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one has a molecular weight of 923.29 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(difluoromethoxy)phenyl]-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one is sourced from PubChem (CID 165102035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).