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

C27H28FN9O4 — CID 138703876

IUPACmethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1
InChIInChI=1S/C27H28FN9O4/c1-27(2,40)24(28)12-31-25(38)20-11-30-22(23-5-4-18-6-16(8-29)9-33-37(18)23)7-21(20)34-17-10-32-36(13-17)19-14-35(15-19)26(39)41-3/h4-7,9-11,13,19,24,40H,12,14-15H2,1-3H3,(H,30,34)(H,31,38)/t24-/m1/s1
InChIKeyKUSJRMCHZRXTBJ-XMMPIXPASA-N
MW561.58 g/mol
LogP2.67
Rot. Bonds8

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

methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 138703876) has the molecular formula C27H28FN9O4 and a molecular weight of 561.58 g/mol. Its IUPAC name is methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID138703876
Molecular FormulaC27H28FN9O4
Molecular Weight561.58 g/mol
Exact Mass561.22
IUPAC Namemethyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)C1
InChIInChI=1S/C27H28FN9O4/c1-27(2,40)24(28)12-31-25(38)20-11-30-22(23-5-4-18-6-16(8-29)9-33-37(18)23)7-21(20)34-17-10-32-36(13-17)19-14-35(15-19)26(39)41-3/h4-7,9-11,13,19,24,40H,12,14-15H2,1-3H3,(H,30,34)(H,31,38)/t24-/m1/s1
InChIKeyKUSJRMCHZRXTBJ-XMMPIXPASA-N
XLogP2.67
TPSA162.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate (CID 138703876) is methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is COC(=O)N1CC(n2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is KUSJRMCHZRXTBJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28FN9O4/c1-27(2,40)24(28)12-31-25(38)20-11-30-22(23-5-4-18-6-16(8-29)9-33-37(18)23)7-21(20)34-17-10-32-36(13-17)19-14-35(15-19)26(39)41-3/h4-7,9-11,13,19,24,40H,12,14-15H2,1-3H3,(H,30,34)(H,31,38)/t24-/m1/s1.
What are the key properties of methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate?
methyl 3-[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 561.58 g/mol, XLogP of 2.67, 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-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 138703876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).