3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone

C48H56F2N12O3 — CID 161475909

IUPAC3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnn3cc(-c4cnn(C5CCCC(F)(F)C5)c4)cc23)CC1.O=C1CCCC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)C1
InChIInChI=1S/C24H28F2N6O.C24H28N6O2/c25-24(26)6-1-2-20(13-24)31-16-19(14-28-31)18-12-22-21(5-7-27-32(22)15-18)29-8-10-30(11-9-29)23(33)17-3-4-17;31-21-3-1-2-20(13-21)29-16-19(14-26-29)18-12-23-22(6-7-25-30(23)15-18)27-8-10-28(11-9-27)24(32)17-4-5-17/h5,7,12,14-17,20H,1-4,6,8-11,13H2;6-7,12,14-17,20H,1-5,8-11,13H2
InChIKeyWDSBZVDYAZBYFA-UHFFFAOYSA-N
MW887.05 g/mol
LogP6.95
Rot. Bonds8

About 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone

3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone (PubChem CID 161475909) has the molecular formula C48H56F2N12O3 and a molecular weight of 887.05 g/mol. Its IUPAC name is 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
PubChem CID161475909
Molecular FormulaC48H56F2N12O3
Molecular Weight887.05 g/mol
Exact Mass886.46
IUPAC Name3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(c2ccnn3cc(-c4cnn(C5CCCC(F)(F)C5)c4)cc23)CC1.O=C1CCCC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)C1
InChIInChI=1S/C24H28F2N6O.C24H28N6O2/c25-24(26)6-1-2-20(13-24)31-16-19(14-28-31)18-12-22-21(5-7-27-32(22)15-18)29-8-10-30(11-9-29)23(33)17-3-4-17;31-21-3-1-2-20(13-21)29-16-19(14-26-29)18-12-23-22(6-7-25-30(23)15-18)27-8-10-28(11-9-27)24(32)17-4-5-17/h5,7,12,14-17,20H,1-4,6,8-11,13H2;6-7,12,14-17,20H,1-5,8-11,13H2
InChIKeyWDSBZVDYAZBYFA-UHFFFAOYSA-N
XLogP6.95
TPSA134.41 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

US20240360157, Example 16
CID 164572826
US20240360157, Example 20
CID 164572990
US20240360157, Example 101
CID 164573070
US20240360157, Example 17
CID 167161341
US20240360157, Example 116
CID 172477344
[5-Cyclopropyl-3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 87356507
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
CID 132006628
[4-[6-[4-[4-Benzyl-2-(trifluoromethyl)piperazin-1-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 132006678
Cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
CID 132026455
4-[6-[4-[(2R)-1-[1-[2-[4-[6-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]cyclopropyl]propan-2-yl]-2-methylpyrrolidin-2-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 132034215
(1R,5S)-N-[4-[6-[[3-[2-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-6-carbonyl]amino]propan-2-yl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]-2-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 139459332
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone (CID 161475909) is 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(c2ccnn3cc(-c4cnn(C5CCCC(F)(F)C5)c4)cc23)CC1.O=C1CCCC(n2cc(-c3cc4c(N5CCN(C(=O)C6CC6)CC5)ccnn4c3)cn2)C1.
What is the InChIKey of 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WDSBZVDYAZBYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O.C24H28N6O2/c25-24(26)6-1-2-20(13-24)31-16-19(14-28-31)18-12-22-21(5-7-27-32(22)15-18)29-8-10-30(11-9-29)23(33)17-3-4-17;31-21-3-1-2-20(13-21)29-16-19(14-26-29)18-12-23-22(6-7-25-30(23)15-18)27-8-10-28(11-9-27)24(32)17-4-5-17/h5,7,12,14-17,20H,1-4,6,8-11,13H2;6-7,12,14-17,20H,1-5,8-11,13H2.
What are the key properties of 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone?
3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone has a molecular weight of 887.05 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]cyclohexan-1-one;cyclopropyl-[4-[6-[1-(3,3-difluorocyclohexyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 161475909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).