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

C31H34FN9O5 — CID 139316453

IUPACmethyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1
InChIInChI=1S/C31H34FN9O5/c1-31(2,44)27(32)17-36-29(42)23-16-34-25(26-6-5-21-10-19(12-33)13-38-41(21)26)11-24(23)39-20-4-7-28(35-14-20)40-8-9-46-22(18-40)15-37-30(43)45-3/h4-7,10-11,13-14,16,22,27,44H,8-9,15,17-18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1
InChIKeyYQXAOEXHUVRHDK-RZIURPKCSA-N
MW631.67 g/mol
LogP2.81
Rot. Bonds10

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

methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate (PubChem CID 139316453) has the molecular formula C31H34FN9O5 and a molecular weight of 631.67 g/mol. Its IUPAC name is methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate
PubChem CID139316453
Molecular FormulaC31H34FN9O5
Molecular Weight631.67 g/mol
Exact Mass631.27
IUPAC Namemethyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1
InChIInChI=1S/C31H34FN9O5/c1-31(2,44)27(32)17-36-29(42)23-16-34-25(26-6-5-21-10-19(12-33)13-38-41(21)26)11-24(23)39-20-4-7-28(35-14-20)40-8-9-46-22(18-40)15-37-30(43)45-3/h4-7,10-11,13-14,16,22,27,44H,8-9,15,17-18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1
InChIKeyYQXAOEXHUVRHDK-RZIURPKCSA-N
XLogP2.81
TPSA179.03 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate (CID 139316453) is methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate is COC(=O)NCC1CN(c2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cn2)CCO1.
What is the InChIKey of methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate?
The InChIKey is YQXAOEXHUVRHDK-RZIURPKCSA-N. The full InChI is InChI=1S/C31H34FN9O5/c1-31(2,44)27(32)17-36-29(42)23-16-34-25(26-6-5-21-10-19(12-33)13-38-41(21)26)11-24(23)39-20-4-7-28(35-14-20)40-8-9-46-22(18-40)15-37-30(43)45-3/h4-7,10-11,13-14,16,22,27,44H,8-9,15,17-18H2,1-3H3,(H,34,39)(H,36,42)(H,37,43)/t22?,27-/m1/s1.
What are the key properties of methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate?
methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 631.67 g/mol, XLogP of 2.81, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[5-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-2-pyridinyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 139316453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).