N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

C21H20FN9O2 — CID 122630882

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C21H20FN9O2/c1-11-5-6-18(28-27-11)30-7-3-4-13(21(30)33)25-17-9-15(23-2)19-24-10-16(31(19)29-17)20(32)26-14-8-12(14)22/h3-7,9-10,12,14,23H,8H2,1-2H3,(H,25,29)(H,26,32)/t12-,14+/m0/s1
InChIKeyZVDNCAHJFCPNCN-GXTWGEPZSA-N
MW449.45 g/mol
LogP1.60
Rot. Bonds6

About N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 122630882) has the molecular formula C21H20FN9O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID122630882
Molecular FormulaC21H20FN9O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C21H20FN9O2/c1-11-5-6-18(28-27-11)30-7-3-4-13(21(30)33)25-17-9-15(23-2)19-24-10-16(31(19)29-17)20(32)26-14-8-12(14)22/h3-7,9-10,12,14,23H,8H2,1-2H3,(H,25,29)(H,26,32)/t12-,14+/m0/s1
InChIKeyZVDNCAHJFCPNCN-GXTWGEPZSA-N
XLogP1.60
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)-5-[(2-oxo[1(2H),2'-bipyridin]-3-yl)amino]-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441492
6-[[1-(4-cyanophenyl)-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118139924
N-[(1R,2S)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449296
6-methyl-N-(1-pyridin-4-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328248
6-methyl-N-(1-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330913
6-methyl-N-(1-pyridin-2-ylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330916
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-(3-fluoroazetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 57377850
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377960
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 57378391
N-[2-[2-fluoroethyl(methyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 57378392
6-Cyclopropyl-3-(pyridin-3-ylamino)-pyrazine-2-carboxylic acid [5-(azetidine-1-carbonyl)-1-methyl-1H-pyrazol-4-yl]-amide
CID 58548168
6-Cyclopropyl-3-(pyridin-3-ylamino)-pyrazine-2-carboxylic acid (1-methyl-5-methylcarbamoyl-1H-pyrazol-4-yl)-amide
CID 58548332

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 122630882) is N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(Nc2cccn(-c3ccc(C)nn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZVDNCAHJFCPNCN-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H20FN9O2/c1-11-5-6-18(28-27-11)30-7-3-4-13(21(30)33)25-17-9-15(23-2)19-24-10-16(31(19)29-17)20(32)26-14-8-12(14)22/h3-7,9-10,12,14,23H,8H2,1-2H3,(H,25,29)(H,26,32)/t12-,14+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[[1-(6-methylpyridazin-3-yl)-2-oxo-3-pyridinyl]amino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 122630882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).