6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C39H37ClFN11O4 — CID 176558762

IUPAC6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(N2CCc3c(-c4ccc(N5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C39H37ClFN11O4/c1-42-30-19-34(47-52-33(21-44-36(30)52)37(54)45-29-18-27(29)41)50-11-9-25-24(3-2-4-31(25)50)28-8-6-23(20-43-28)48-13-15-49(16-14-48)38(55)22-5-7-26(40)32(17-22)51-12-10-35(53)46-39(51)56/h2-8,17,19-21,27,29,42H,9-16,18H2,1H3,(H,45,54)(H,46,53,56)/t27-,29+/m0/s1
InChIKeyKREAYJNBZODMPY-LMSSTIIKSA-N
MW778.25 g/mol
LogP4.43
Rot. Bonds8

About 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176558762) has the molecular formula C39H37ClFN11O4 and a molecular weight of 778.25 g/mol. Its IUPAC name is 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID176558762
Molecular FormulaC39H37ClFN11O4
Molecular Weight778.25 g/mol
Exact Mass777.27
IUPAC Name6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCNc1cc(N2CCc3c(-c4ccc(N5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
InChIInChI=1S/C39H37ClFN11O4/c1-42-30-19-34(47-52-33(21-44-36(30)52)37(54)45-29-18-27(29)41)50-11-9-25-24(3-2-4-31(25)50)28-8-6-23(20-43-28)48-13-15-49(16-14-48)38(55)22-5-7-26(40)32(17-22)51-12-10-35(53)46-39(51)56/h2-8,17,19-21,27,29,42H,9-16,18H2,1H3,(H,45,54)(H,46,53,56)/t27-,29+/m0/s1
InChIKeyKREAYJNBZODMPY-LMSSTIIKSA-N
XLogP4.43
TPSA160.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.25
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide with MolForge

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Related Compounds

N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283574
TRK degrader CG416
CID 146410659
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
CID 146410727
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
CG428-Neg
CID 162668975
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 156010404
US20230286958, Example 1
CID 162520330
8-[[5-Chloro-2-[4-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazol-4-yl]methyl]piperazin-1-yl]pyridine-4-carbonyl]amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 53326097
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-oxo-4-[4-[4-[(5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]cyclohexyl]piperazin-1-yl]butanamide
CID 162650502
4-[[6-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-6-oxohexyl]amino]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162662408

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176558762) is 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is CNc1cc(N2CCc3c(-c4ccc(N5CCN(C(=O)c6ccc(Cl)c(N7CCC(=O)NC7=O)c6)CC5)cn4)cccc32)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.
What is the InChIKey of 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is KREAYJNBZODMPY-LMSSTIIKSA-N. The full InChI is InChI=1S/C39H37ClFN11O4/c1-42-30-19-34(47-52-33(21-44-36(30)52)37(54)45-29-18-27(29)41)50-11-9-25-24(3-2-4-31(25)50)28-8-6-23(20-43-28)48-13-15-49(16-14-48)38(55)22-5-7-26(40)32(17-22)51-12-10-35(53)46-39(51)56/h2-8,17,19-21,27,29,42H,9-16,18H2,1H3,(H,45,54)(H,46,53,56)/t27-,29+/m0/s1.
What are the key properties of 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 778.25 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[4-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroindol-1-yl]-N-[(1R,2S)-2-fluorocyclopropyl]-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176558762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).