ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C28H35FN6O4 — CID 142589599

IUPACethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESC=C(Cc1ncc(F)cc1C1CCCN1c1ccc2ncc(C(=O)OCC)n2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35FN6O4/c1-7-38-26(36)23-16-31-24-10-11-25(33-35(23)24)34-12-8-9-22(34)20-14-19(29)15-30-21(20)13-17(2)18(3)32-27(37)39-28(4,5)6/h10-11,14-16,18,22H,2,7-9,12-13H2,1,3-6H3,(H,32,37)/t18-,22?/m1/s1
InChIKeyVHDQRFWXFDLOCT-ZZWBGTBQSA-N
MW538.62 g/mol
LogP4.79
Rot. Bonds8

About ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 142589599) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID142589599
Molecular FormulaC28H35FN6O4
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Nameethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESC=C(Cc1ncc(F)cc1C1CCCN1c1ccc2ncc(C(=O)OCC)n2n1)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35FN6O4/c1-7-38-26(36)23-16-31-24-10-11-25(33-35(23)24)34-12-8-9-22(34)20-14-19(29)15-30-21(20)13-17(2)18(3)32-27(37)39-28(4,5)6/h10-11,14-16,18,22H,2,7-9,12-13H2,1,3-6H3,(H,32,37)/t18-,22?/m1/s1
InChIKeyVHDQRFWXFDLOCT-ZZWBGTBQSA-N
XLogP4.79
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)-6-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 154605216
4-[4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(methoxymethyl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 155567301
Ethyl 7-[[2-(6-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine-3-carboxylate
CID 11189011
7-[2-(6-Fluoro-pyridin-2-yl)-imidazol-1-ylmethyl]-8-propyl-imidazo[1,2-c]pyrimidine-2-carboxylic acid ethyl ester
CID 11361822
5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500067
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500602
US9884868, Example 195A''
CID 122510426
US9884868, Example 274C''
CID 122510556
US9884868, Example 126''
CID 122510607
US9884868, Example 124''
CID 122510659
US9884868, Example 130''
CID 122510914

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 142589599) is ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is C=C(Cc1ncc(F)cc1C1CCCN1c1ccc2ncc(C(=O)OCC)n2n1)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is VHDQRFWXFDLOCT-ZZWBGTBQSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-7-38-26(36)23-16-31-24-10-11-25(33-35(23)24)34-12-8-9-22(34)20-14-19(29)15-30-21(20)13-17(2)18(3)32-27(37)39-28(4,5)6/h10-11,14-16,18,22H,2,7-9,12-13H2,1,3-6H3,(H,32,37)/t18-,22?/m1/s1.
What are the key properties of ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[5-fluoro-2-[(3R)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 142589599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).