methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C32H36N10O3 — CID 146367201

IUPACmethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)C4CC4)CC3)nn2)C1
InChIInChI=1S/C32H36N10O3/c1-45-32(44)35-15-19-10-23(11-19)37-27-13-28(30-9-8-25-12-20(14-33)16-36-42(25)30)34-17-26(27)29-18-41(40-39-29)24-6-4-22(5-7-24)38-31(43)21-2-3-21/h8-9,12-13,16-19,21-24H,2-7,10-11,15H2,1H3,(H,34,37)(H,35,44)(H,38,43)
InChIKeyIJGZVZNWZIGZPK-UHFFFAOYSA-N
MW608.71 g/mol
LogP4.08
Rot. Bonds9

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367201) has the molecular formula C32H36N10O3 and a molecular weight of 608.71 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
PubChem CID146367201
Molecular FormulaC32H36N10O3
Molecular Weight608.71 g/mol
Exact Mass608.30
IUPAC Namemethyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESCOC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)C4CC4)CC3)nn2)C1
InChIInChI=1S/C32H36N10O3/c1-45-32(44)35-15-19-10-23(11-19)37-27-13-28(30-9-8-25-12-20(14-33)16-36-42(25)30)34-17-26(27)29-18-41(40-39-29)24-6-4-22(5-7-24)38-31(43)21-2-3-21/h8-9,12-13,16-19,21-24H,2-7,10-11,15H2,1H3,(H,34,37)(H,35,44)(H,38,43)
InChIKeyIJGZVZNWZIGZPK-UHFFFAOYSA-N
XLogP4.08
TPSA164.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367201) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C3CCC(NC(=O)C4CC4)CC3)nn2)C1.
What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is IJGZVZNWZIGZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N10O3/c1-45-32(44)35-15-19-10-23(11-19)37-27-13-28(30-9-8-25-12-20(14-33)16-36-42(25)30)34-17-26(27)29-18-41(40-39-29)24-6-4-22(5-7-24)38-31(43)21-2-3-21/h8-9,12-13,16-19,21-24H,2-7,10-11,15H2,1H3,(H,34,37)(H,35,44)(H,38,43).
What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 608.71 g/mol, XLogP of 4.08, 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-[4-(cyclopropanecarbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).