3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide

C25H20Cl3FN4O2 — CID 162494415

IUPAC3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccc(F)cc32)cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc12
InChIInChI=1S/C25H20Cl3FN4O2/c1-12(2)21-18(25(34)31-19-5-6-35-20-4-3-16(29)10-17(19)20)11-30-33-23(28)22(32-24(21)33)13-7-14(26)9-15(27)8-13/h3-4,7-12,19H,5-6H2,1-2H3,(H,31,34)/t19-/m0/s1
InChIKeyZEFSEQBVMWNMDT-IBGZPJMESA-N
MW533.82 g/mol
LogP6.87
Rot. Bonds4

About 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide

3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 162494415) has the molecular formula C25H20Cl3FN4O2 and a molecular weight of 533.82 g/mol. Its IUPAC name is 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
PubChem CID162494415
Molecular FormulaC25H20Cl3FN4O2
Molecular Weight533.82 g/mol
Exact Mass532.06
IUPAC Name3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide
SMILESCC(C)c1c(C(=O)N[C@H]2CCOc3ccc(F)cc32)cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc12
InChIInChI=1S/C25H20Cl3FN4O2/c1-12(2)21-18(25(34)31-19-5-6-35-20-4-3-16(29)10-17(19)20)11-30-33-23(28)22(32-24(21)33)13-7-14(26)9-15(27)8-13/h3-4,7-12,19H,5-6H2,1-2H3,(H,31,34)/t19-/m0/s1
InChIKeyZEFSEQBVMWNMDT-IBGZPJMESA-N
XLogP6.87
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.82
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide (CID 162494415) is 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide is CC(C)c1c(C(=O)N[C@H]2CCOc3ccc(F)cc32)cnn2c(Cl)c(-c3cc(Cl)cc(Cl)c3)nc12.
What is the InChIKey of 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is ZEFSEQBVMWNMDT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20Cl3FN4O2/c1-12(2)21-18(25(34)31-19-5-6-35-20-4-3-16(29)10-17(19)20)11-30-33-23(28)22(32-24(21)33)13-7-14(26)9-15(27)8-13/h3-4,7-12,19H,5-6H2,1-2H3,(H,31,34)/t19-/m0/s1.
What are the key properties of 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide?
3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 533.82 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,5-dichlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 162494415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).