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

C28H34FN7O4 — CID 139316144

IUPACmethyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C28H34FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-9-8-20-10-18(12-30)14-34-36(20)24)11-22(21)35-19-6-4-17(5-7-19)13-33-27(38)40-3/h8-11,14-15,17,19,25,39H,4-7,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t17?,19?,25-/m1/s1
InChIKeyOOFNUZHLEWXILC-WKBCRJLYSA-N
MW551.62 g/mol
LogP3.43
Rot. Bonds9

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

methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate (PubChem CID 139316144) has the molecular formula C28H34FN7O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate
PubChem CID139316144
Molecular FormulaC28H34FN7O4
Molecular Weight551.62 g/mol
Exact Mass551.27
IUPAC Namemethyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate
SMILESCOC(=O)NCC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1
InChIInChI=1S/C28H34FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-9-8-20-10-18(12-30)14-34-36(20)24)11-22(21)35-19-6-4-17(5-7-19)13-33-27(38)40-3/h8-11,14-15,17,19,25,39H,4-7,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t17?,19?,25-/m1/s1
InChIKeyOOFNUZHLEWXILC-WKBCRJLYSA-N
XLogP3.43
TPSA153.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate (CID 139316144) is methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate is COC(=O)NCC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.
What is the InChIKey of methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate?
The InChIKey is OOFNUZHLEWXILC-WKBCRJLYSA-N. The full InChI is InChI=1S/C28H34FN7O4/c1-28(2,39)25(29)16-32-26(37)21-15-31-23(24-9-8-20-10-18(12-30)14-34-36(20)24)11-22(21)35-19-6-4-17(5-7-19)13-33-27(38)40-3/h8-11,14-15,17,19,25,39H,4-7,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)/t17?,19?,25-/m1/s1.
What are the key properties of methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate?
methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate has a molecular weight of 551.62 g/mol, XLogP of 3.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 139316144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).