methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

C28H30FN9O4 — CID 138704291

IUPACmethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)cn2)C1
InChIInChI=1S/C28H30FN9O4/c1-28(2,41)25(29)14-32-26(39)21-13-31-23(24-5-4-19-8-17(10-30)11-34-38(19)24)9-22(21)35-18-12-33-37(15-18)20-6-7-36(16-20)27(40)42-3/h4-5,8-9,11-13,15,20,25,41H,6-7,14,16H2,1-3H3,(H,31,35)(H,32,39)
InChIKeyRUVGKKWDHICAHK-UHFFFAOYSA-N
MW575.61 g/mol
LogP3.06
Rot. Bonds8

About methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate

methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 138704291) has the molecular formula C28H30FN9O4 and a molecular weight of 575.61 g/mol. Its IUPAC name is methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID138704291
Molecular FormulaC28H30FN9O4
Molecular Weight575.61 g/mol
Exact Mass575.24
IUPAC Namemethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)cn2)C1
InChIInChI=1S/C28H30FN9O4/c1-28(2,41)25(29)14-32-26(39)21-13-31-23(24-5-4-19-8-17(10-30)11-34-38(19)24)9-22(21)35-18-12-33-37(15-18)20-6-7-36(16-20)27(40)42-3/h4-5,8-9,11-13,15,20,25,41H,6-7,14,16H2,1-3H3,(H,31,35)(H,32,39)
InChIKeyRUVGKKWDHICAHK-UHFFFAOYSA-N
XLogP3.06
TPSA162.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 138704291) is methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)cn2)C1.
What is the InChIKey of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is RUVGKKWDHICAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O4/c1-28(2,41)25(29)14-32-26(39)21-13-31-23(24-5-4-19-8-17(10-30)11-34-38(19)24)9-22(21)35-18-12-33-37(15-18)20-6-7-36(16-20)27(40)42-3/h4-5,8-9,11-13,15,20,25,41H,6-7,14,16H2,1-3H3,(H,31,35)(H,32,39).
What are the key properties of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate?
methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 575.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138704291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).