tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

C27H35FN6O3 — CID 66695501

IUPACtert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCCC4C4C=CC=C(F)C4)nn23)CC1
InChIInChI=1S/C27H35FN6O3/c1-27(2,3)37-26(36)32-14-11-20(12-15-32)30-25(35)22-17-29-23-9-10-24(31-34(22)23)33-13-5-8-21(33)18-6-4-7-19(28)16-18/h4,6-7,9-10,17-18,20-21H,5,8,11-16H2,1-3H3,(H,30,35)
InChIKeyKOXBWMTXQHWJTO-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66695501) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID66695501
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Nametert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCCC4C4C=CC=C(F)C4)nn23)CC1
InChIInChI=1S/C27H35FN6O3/c1-27(2,3)37-26(36)32-14-11-20(12-15-32)30-25(35)22-17-29-23-9-10-24(31-34(22)23)33-13-5-8-21(33)18-6-4-7-19(28)16-18/h4,6-7,9-10,17-18,20-21H,5,8,11-16H2,1-3H3,(H,30,35)
InChIKeyKOXBWMTXQHWJTO-UHFFFAOYSA-N
XLogP4.26
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[8-(1,1-Dimethylethyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]carbonyl]-3,3-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
CID 117977940
Tert-butyl 4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
CID 117978042
US9884868, Example 195A''
CID 122510426
US11142526, Example 143
CID 137533037
US11142526, Example 168
CID 149336681
N-(2-fluoroethyl)-6-[(2R,4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941447
(6S,15R)-15-methyl-2,9,11,16,20,24,25-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7,9,11,18,20,22-heptaen-17-one
CID 153074602
(6R,15R)-15-methyl-2,9,11,16,20,24,25-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7,9,11,18,20,22-heptaen-17-one
CID 153074603
6-[(3-fluorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 171353879
ethyl 4-({(1R*,2S*)-2-[(imidazo[1,2-b]pyridazin-3-ylcarbonyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate
CID 56916207
N-(cyclopropylmethyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941003
N-(2-cyclohexylethyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 66695501) is tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc3ccc(N4CCCC4C4C=CC=C(F)C4)nn23)CC1.
What is the InChIKey of tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is KOXBWMTXQHWJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-27(2,3)37-26(36)32-14-11-20(12-15-32)30-25(35)22-17-29-23-9-10-24(31-34(22)23)33-13-5-8-21(33)18-6-4-7-19(28)16-18/h4,6-7,9-10,17-18,20-21H,5,8,11-16H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66695501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).