tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane

C30H41F2N7O3 — CID 145385298

IUPACtert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)CC(F)(F)C1
InChIInChI=1S/C28H35F2N7O3.C2H6/c1-27(2,3)40-26(39)35-17-22(13-28(29,30)18-35)36-16-21(14-32-36)20-12-24-23(6-7-31-37(24)15-20)33-8-10-34(11-9-33)25(38)19-4-5-19;1-2/h6-7,12,14-16,19,22H,4-5,8-11,13,17-18H2,1-3H3;1-2H3
InChIKeyHSDCJFKOVAFAMG-UHFFFAOYSA-N
MW585.70 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane

tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane (PubChem CID 145385298) has the molecular formula C30H41F2N7O3 and a molecular weight of 585.70 g/mol. Its IUPAC name is tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane
PubChem CID145385298
Molecular FormulaC30H41F2N7O3
Molecular Weight585.70 g/mol
Exact Mass585.32
IUPAC Nametert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)CC(F)(F)C1
InChIInChI=1S/C28H35F2N7O3.C2H6/c1-27(2,3)40-26(39)35-17-22(13-28(29,30)18-35)36-16-21(14-32-36)20-12-24-23(6-7-31-37(24)15-20)33-8-10-34(11-9-33)25(38)19-4-5-19;1-2/h6-7,12,14-16,19,22H,4-5,8-11,13,17-18H2,1-3H3;1-2H3
InChIKeyHSDCJFKOVAFAMG-UHFFFAOYSA-N
XLogP5.10
TPSA88.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane with MolForge

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Related Compounds

US10023570, Example 290
CID 124200006
Cyclopropyl-[4-[6-(4-piperazin-1-ylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
CID 132006542
1-[2-(6-Pyridin-4-yltriazolo[1,5-a]pyridin-3-yl)pyrrolidin-1-yl]ethanone
CID 118742717
Tert-butyl 4-[1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[3,2-b]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 145968292
tert-butyl((S)-1-(4-(1-(difluoromethyl)-4-((R)-2-methylbut-3-enamido)-1H-pyrazol-5-yl)pyridin-2-yl)but-3-en-1-yl)carbamate
CID 131746981
US20240083900, Example 89
CID 163301796
US20240360157, Example 140
CID 164572664
US20240360157, Example 172
CID 164572708
US20240360157, Example 138
CID 164572710
US20240360157, Example 22
CID 164572759
US20240360157, Example 16
CID 164572826
US20240360157, Example 106
CID 164572830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane (CID 145385298) is tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)CC(F)(F)C1.
What is the InChIKey of tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane?
The InChIKey is HSDCJFKOVAFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3.C2H6/c1-27(2,3)40-26(39)35-17-22(13-28(29,30)18-35)36-16-21(14-32-36)20-12-24-23(6-7-31-37(24)15-20)33-8-10-34(11-9-33)25(38)19-4-5-19;1-2/h6-7,12,14-16,19,22H,4-5,8-11,13,17-18H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane?
tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane has a molecular weight of 585.70 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylate;ethane is sourced from PubChem (CID 145385298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).