2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide

C27H24Cl2N4O3 — CID 162494439

IUPAC2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
SMILESCC(=O)c1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H24Cl2N4O3/c1-14(2)23-20(27(35)31-21-8-9-36-22-7-5-4-6-19(21)22)13-30-33-25(24(15(3)34)32-26(23)33)16-10-17(28)12-18(29)11-16/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyTVTSJUMOPXCMHE-NRFANRHFSA-N
MW523.42 g/mol
LogP6.28
Rot. Bonds5

About 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide

2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 162494439) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID162494439
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC Name2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
SMILESCC(=O)c1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C27H24Cl2N4O3/c1-14(2)23-20(27(35)31-21-8-9-36-22-7-5-4-6-19(21)22)13-30-33-25(24(15(3)34)32-26(23)33)16-10-17(28)12-18(29)11-16/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,35)/t21-/m0/s1
InChIKeyTVTSJUMOPXCMHE-NRFANRHFSA-N
XLogP6.28
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.42
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide (CID 162494439) is 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide is CC(=O)c1nc2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)cnn2c1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is TVTSJUMOPXCMHE-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-14(2)23-20(27(35)31-21-8-9-36-22-7-5-4-6-19(21)22)13-30-33-25(24(15(3)34)32-26(23)33)16-10-17(28)12-18(29)11-16/h4-7,10-14,21H,8-9H2,1-3H3,(H,31,35)/t21-/m0/s1.
What are the key properties of 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 523.42 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 162494439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).