tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate

C18H19ClIN3O3 — CID 178114554

IUPACtert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(I)cn2nc(Cl)cc(N(Cc3ccco3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H19ClIN3O3/c1-11-13(20)10-23-16(11)14(8-15(19)21-23)22(9-12-6-5-7-25-12)17(24)26-18(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyKHMCMHJKYIPPSA-UHFFFAOYSA-N
MW487.73 g/mol
LogP5.44
Rot. Bonds3

About tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate

tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate (PubChem CID 178114554) has the molecular formula C18H19ClIN3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate
PubChem CID178114554
Molecular FormulaC18H19ClIN3O3
Molecular Weight487.73 g/mol
Exact Mass487.02
IUPAC Nametert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate
SMILESCc1c(I)cn2nc(Cl)cc(N(Cc3ccco3)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C18H19ClIN3O3/c1-11-13(20)10-23-16(11)14(8-15(19)21-23)22(9-12-6-5-7-25-12)17(24)26-18(2,3)4/h5-8,10H,9H2,1-4H3
InChIKeyKHMCMHJKYIPPSA-UHFFFAOYSA-N
XLogP5.44
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
tert-butyl N-[5-chloro-3-methyl-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755980
tert-butyl N-[5-chloro-2-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 162391095
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
tert-butyl N-(furan-2-ylmethyl)-N-(7-methylthieno[3,2-d]triazin-4-yl)carbamate
CID 177117883
tert-butyl N-[3,5-dichloro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 164755963
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
tert-butyl N-[2-chloro-6-[(2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(furan-2-ylmethyl)carbamate
CID 165146495
2-[(2S)-2-aminopropyl]-5-chloro-N-(furan-2-ylmethyl)-3-methylthieno[3,2-b]pyridin-7-amine;tert-butyl N-[5-chloro-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tert-butyl N-[5-chloro-3-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate;tris(carbon dioxide)
CID 165058916
tert-butyl N-(furan-2-ylmethyl)-N-[6-hydroxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]carbamate
CID 170316533
tert-butyl N-benzyl-N-(6-chloro-3-propan-2-ylimidazo[1,2-b]pyridazin-8-yl)carbamate
CID 162765338
tert-butyl N-[2-[(2S)-2-aminopropyl]-3,5-dicyanothieno[3,2-b]pyridin-7-yl]-N-(furan-2-ylmethyl)carbamate
CID 167048907

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate (CID 178114554) is tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate is Cc1c(I)cn2nc(Cl)cc(N(Cc3ccco3)C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate?
The InChIKey is KHMCMHJKYIPPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClIN3O3/c1-11-13(20)10-23-16(11)14(8-15(19)21-23)22(9-12-6-5-7-25-12)17(24)26-18(2,3)4/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate?
tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate has a molecular weight of 487.73 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-6-iodo-5-methylpyrrolo[1,2-b]pyridazin-4-yl)-N-(furan-2-ylmethyl)carbamate is sourced from PubChem (CID 178114554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).