methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate

C32H34FN9O4 — CID 146410924

IUPACmethyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate
SMILESCOC(=O)N(C1CCC(=O)NC1=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C32H34FN9O4/c1-46-32(45)42(25-10-13-30(43)36-31(25)44)39-17-15-38(16-18-39)28-9-3-7-23(35-28)26-20-34-27-11-12-29(37-41(26)27)40-14-4-8-24(40)21-5-2-6-22(33)19-21/h2-3,5-7,9,11-12,19-20,24-25H,4,8,10,13-18H2,1H3,(H,36,43,44)/t24-,25?/m1/s1
InChIKeyYCZLFFDLPJMIRP-IKOFQBKESA-N
MW627.68 g/mol
LogP3.18
Rot. Bonds6

About methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate

methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate (PubChem CID 146410924) has the molecular formula C32H34FN9O4 and a molecular weight of 627.68 g/mol. Its IUPAC name is methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate
PubChem CID146410924
Molecular FormulaC32H34FN9O4
Molecular Weight627.68 g/mol
Exact Mass627.27
IUPAC Namemethyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate
SMILESCOC(=O)N(C1CCC(=O)NC1=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
InChIInChI=1S/C32H34FN9O4/c1-46-32(45)42(25-10-13-30(43)36-31(25)44)39-17-15-38(16-18-39)28-9-3-7-23(35-28)26-20-34-27-11-12-29(37-41(26)27)40-14-4-8-24(40)21-5-2-6-22(33)19-21/h2-3,5-7,9,11-12,19-20,24-25H,4,8,10,13-18H2,1H3,(H,36,43,44)/t24-,25?/m1/s1
InChIKeyYCZLFFDLPJMIRP-IKOFQBKESA-N
XLogP3.18
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate?
The IUPAC name of methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate (CID 146410924) is methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate.
What is the SMILES notation for methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate?
The canonical SMILES for methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate is COC(=O)N(C1CCC(=O)NC1=O)N1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.
What is the InChIKey of methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate?
The InChIKey is YCZLFFDLPJMIRP-IKOFQBKESA-N. The full InChI is InChI=1S/C32H34FN9O4/c1-46-32(45)42(25-10-13-30(43)36-31(25)44)39-17-15-38(16-18-39)28-9-3-7-23(35-28)26-20-34-27-11-12-29(37-41(26)27)40-14-4-8-24(40)21-5-2-6-22(33)19-21/h2-3,5-7,9,11-12,19-20,24-25H,4,8,10,13-18H2,1H3,(H,36,43,44)/t24-,25?/m1/s1.
What are the key properties of methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate?
methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate has a molecular weight of 627.68 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2,6-dioxopiperidin-3-yl)-N-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 146410924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).