methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C27H29FIN9O3 — CID 146367209

IUPACmethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnn(C[C@@H](F)C(C)(C)O)c2I)C1
InChIInChI=1S/C27H29FIN9O3/c1-27(2,40)23(28)14-37-25(29)24(35-36-37)19-13-31-21(22-5-4-18-8-16(10-30)12-33-38(18)22)9-20(19)34-17-6-15(7-17)11-32-26(39)41-3/h4-5,8-9,12-13,15,17,23,40H,6-7,11,14H2,1-3H3,(H,31,34)(H,32,39)/t15?,17?,23-/m1/s1
InChIKeyRXWFUQVFQNRNOP-PYDGXCHUSA-N
MW673.49 g/mol
LogP3.79
Rot. Bonds9

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367209) has the molecular formula C27H29FIN9O3 and a molecular weight of 673.49 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
PubChem CID146367209
Molecular FormulaC27H29FIN9O3
Molecular Weight673.49 g/mol
Exact Mass673.14
IUPAC Namemethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnn(C[C@@H](F)C(C)(C)O)c2I)C1
InChIInChI=1S/C27H29FIN9O3/c1-27(2,40)23(28)14-37-25(29)24(35-36-37)19-13-31-21(22-5-4-18-8-16(10-30)12-33-38(18)22)9-20(19)34-17-6-15(7-17)11-32-26(39)41-3/h4-5,8-9,12-13,15,17,23,40H,6-7,11,14H2,1-3H3,(H,31,34)(H,32,39)/t15?,17?,23-/m1/s1
InChIKeyRXWFUQVFQNRNOP-PYDGXCHUSA-N
XLogP3.79
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367209) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnn(C[C@@H](F)C(C)(C)O)c2I)C1.
What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is RXWFUQVFQNRNOP-PYDGXCHUSA-N. The full InChI is InChI=1S/C27H29FIN9O3/c1-27(2,40)23(28)14-37-25(29)24(35-36-37)19-13-31-21(22-5-4-18-8-16(10-30)12-33-38(18)22)9-20(19)34-17-6-15(7-17)11-32-26(39)41-3/h4-5,8-9,12-13,15,17,23,40H,6-7,11,14H2,1-3H3,(H,31,34)(H,32,39)/t15?,17?,23-/m1/s1.
What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 673.49 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-5-iodotriazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).