8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

C22H18ClFN6O3 — CID 59624715

IUPAC8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C(C)=O)c2cc(Cl)nn3c(C(=O)Nc4ccncc4F)cnc23)cc1
InChIInChI=1S/C22H18ClFN6O3/c1-13(31)29(12-14-3-5-15(33-2)6-4-14)18-9-20(23)28-30-19(11-26-21(18)30)22(32)27-17-7-8-25-10-16(17)24/h3-11H,12H2,1-2H3,(H,25,27,32)
InChIKeyFRXPNOGCPSNHLG-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.73
Rot. Bonds6

About 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide

8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 59624715) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID59624715
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Name8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCOc1ccc(CN(C(C)=O)c2cc(Cl)nn3c(C(=O)Nc4ccncc4F)cnc23)cc1
InChIInChI=1S/C22H18ClFN6O3/c1-13(31)29(12-14-3-5-15(33-2)6-4-14)18-9-20(23)28-30-19(11-26-21(18)30)22(32)27-17-7-8-25-10-16(17)24/h3-11H,12H2,1-2H3,(H,25,27,32)
InChIKeyFRXPNOGCPSNHLG-UHFFFAOYSA-N
XLogP3.73
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide (CID 59624715) is 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is COc1ccc(CN(C(C)=O)c2cc(Cl)nn3c(C(=O)Nc4ccncc4F)cnc23)cc1.
What is the InChIKey of 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FRXPNOGCPSNHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-13(31)29(12-14-3-5-15(33-2)6-4-14)18-9-20(23)28-30-19(11-26-21(18)30)22(32)27-17-7-8-25-10-16(17)24/h3-11H,12H2,1-2H3,(H,25,27,32).
What are the key properties of 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide?
8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 468.88 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[acetyl-[(4-methoxyphenyl)methyl]amino]-6-chloro-N-(3-fluoro-4-pyridinyl)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 59624715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).