6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H22FN7O3 — CID 162732991

IUPAC6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)ccc2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12
InChIInChI=1S/C21H22FN7O3/c1-23-15-9-19(25-14-8-12(22)4-5-18(14)32-3)27-29-16(10-24-20(15)29)21(31)26-13-6-7-28(2)17(13)11-30/h4-5,8-10,13,23H,6-7H2,1-3H3,(H,25,27)(H,26,31)/t13-/m1/s1
InChIKeyJKHNGPRMSMMRMO-CYBMUJFWSA-N
MW439.45 g/mol
LogP1.81
Rot. Bonds6

About 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide

6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162732991) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID162732991
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cc(F)ccc2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12
InChIInChI=1S/C21H22FN7O3/c1-23-15-9-19(25-14-8-12(22)4-5-18(14)32-3)27-29-16(10-24-20(15)29)21(31)26-13-6-7-28(2)17(13)11-30/h4-5,8-10,13,23H,6-7H2,1-3H3,(H,25,27)(H,26,31)/t13-/m1/s1
InChIKeyJKHNGPRMSMMRMO-CYBMUJFWSA-N
XLogP1.81
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]-6-(2-methylsulfonylanilino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 162733029
6-(3-cyano-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166979502
6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-8-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 163820029
N-cyclopentyl-6,8-bis(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 162764665
N-cyclopropyl-8-(methylamino)-6-[[2-(methylcarbamoyl)furan-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 134417195
6-anilino-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 176629502
N-[(1R,2S)-2-fluorocyclopropyl]-6-[[1-(5-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 155514076
methyl 6-[3-[[3-(cyclobutylcarbamoyl)-8-(methylamino)imidazo[1,2-b]pyridazin-6-yl]amino]-2-oxo-1-pyridinyl]pyridine-3-carboxylate
CID 176629530
N-[(2S)-2-methoxycyclobutyl]-6-[[1-(3-methoxycyclobutyl)-2-oxo-3-pyridinyl]amino]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 154605282
N-(2-methoxycyclobutyl)-8-(methylamino)-6-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 154605307
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CID 118139924

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 162732991) is 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cc(F)ccc2OC)nn2c(C(=O)N[C@@H]3CCN(C)C3=C=O)cnc12.
What is the InChIKey of 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is JKHNGPRMSMMRMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-23-15-9-19(25-14-8-12(22)4-5-18(14)32-3)27-29-16(10-24-20(15)29)21(31)26-13-6-7-28(2)17(13)11-30/h4-5,8-10,13,23H,6-7H2,1-3H3,(H,25,27)(H,26,31)/t13-/m1/s1.
What are the key properties of 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methoxyanilino)-8-(methylamino)-N-[(3R)-1-methyl-2-(oxomethylidene)pyrrolidin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162732991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).