3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid

C43H39F4N7O4 — CID 163894588

IUPAC3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid
SMILESCc1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(F)cc(F)c1.Cc1nc2c(C(C)C)c(C(=O)O)cnn2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C26H24F2N4O2.C17H15F2N3O2/c1-14(2)23-20(26(33)31-21-8-9-34-22-7-5-4-6-19(21)22)13-29-32-24(15(3)30-25(23)32)16-10-17(27)12-18(28)11-16;1-8(2)14-13(17(23)24)7-20-22-15(9(3)21-16(14)22)10-4-11(18)6-12(19)5-10/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,33);4-8H,1-3H3,(H,23,24)/t21-;/m0./s1
InChIKeyQEMXFAKAOQKEMS-BOXHHOBZSA-N
MW793.82 g/mol
LogP9.16
Rot. Bonds7

About 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid

3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid (PubChem CID 163894588) has the molecular formula C43H39F4N7O4 and a molecular weight of 793.82 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid
PubChem CID163894588
Molecular FormulaC43H39F4N7O4
Molecular Weight793.82 g/mol
Exact Mass793.30
IUPAC Name3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid
SMILESCc1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(F)cc(F)c1.Cc1nc2c(C(C)C)c(C(=O)O)cnn2c1-c1cc(F)cc(F)c1
InChIInChI=1S/C26H24F2N4O2.C17H15F2N3O2/c1-14(2)23-20(26(33)31-21-8-9-34-22-7-5-4-6-19(21)22)13-29-32-24(15(3)30-25(23)32)16-10-17(27)12-18(28)11-16;1-8(2)14-13(17(23)24)7-20-22-15(9(3)21-16(14)22)10-4-11(18)6-12(19)5-10/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,33);4-8H,1-3H3,(H,23,24)/t21-;/m0./s1
InChIKeyQEMXFAKAOQKEMS-BOXHHOBZSA-N
XLogP9.16
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.82
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid with MolForge

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Related Compounds

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CID 155074178
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US11440913, Example 87
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US11440913, Example 193
CID 155074076
US11440913, Example 222
CID 155074079
US11440913, Example 219
CID 155074080
US11440913, Example 186
CID 155074093
US11440913, Example 190
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US11440913, Example 187
CID 155074104
US11440913, Example 68
CID 155074110

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid?
The IUPAC name of 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid (CID 163894588) is 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid is Cc1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(F)cc(F)c1.Cc1nc2c(C(C)C)c(C(=O)O)cnn2c1-c1cc(F)cc(F)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid?
The InChIKey is QEMXFAKAOQKEMS-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H24F2N4O2.C17H15F2N3O2/c1-14(2)23-20(26(33)31-21-8-9-34-22-7-5-4-6-19(21)22)13-29-32-24(15(3)30-25(23)32)16-10-17(27)12-18(28)11-16;1-8(2)14-13(17(23)24)7-20-22-15(9(3)21-16(14)22)10-4-11(18)6-12(19)5-10/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,33);4-8H,1-3H3,(H,23,24)/t21-;/m0./s1.
What are the key properties of 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid?
3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid has a molecular weight of 793.82 g/mol, XLogP of 9.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide;3-(3,5-difluorophenyl)-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid is sourced from PubChem (CID 163894588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).