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

C32H37N11O4 — CID 146345389

IUPAC[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate
SMILESN#Cc1cnn2c(-c3cc(NC4CC(COC(N)=O)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1
InChIInChI=1S/C32H37N11O4/c33-15-21-13-25-5-6-30(43(25)36-16-21)28-14-27(37-23-11-20(12-23)19-47-31(34)44)26(17-35-28)29-18-42(40-39-29)24-3-1-22(2-4-24)38-32(45)41-7-9-46-10-8-41/h5-6,13-14,16-18,20,22-24H,1-4,7-12,19H2,(H2,34,44)(H,35,37)(H,38,45)
InChIKeyFXLXKWDESQEVLS-UHFFFAOYSA-N
MW639.72 g/mol
LogP3.34
Rot. Bonds8

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

[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate (PubChem CID 146345389) has the molecular formula C32H37N11O4 and a molecular weight of 639.72 g/mol. Its IUPAC name is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate.

Molecular Properties

Compound Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate
PubChem CID146345389
Molecular FormulaC32H37N11O4
Molecular Weight639.72 g/mol
Exact Mass639.30
IUPAC Name[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate
SMILESN#Cc1cnn2c(-c3cc(NC4CC(COC(N)=O)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1
InChIInChI=1S/C32H37N11O4/c33-15-21-13-25-5-6-30(43(25)36-16-21)28-14-27(37-23-11-20(12-23)19-47-31(34)44)26(17-35-28)29-18-42(40-39-29)24-3-1-22(2-4-24)38-32(45)41-7-9-46-10-8-41/h5-6,13-14,16-18,20,22-24H,1-4,7-12,19H2,(H2,34,44)(H,35,37)(H,38,45)
InChIKeyFXLXKWDESQEVLS-UHFFFAOYSA-N
XLogP3.34
TPSA190.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)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 [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate?
The IUPAC name of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate (CID 146345389) is [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate.
What is the SMILES notation for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate?
The canonical SMILES for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate is N#Cc1cnn2c(-c3cc(NC4CC(COC(N)=O)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1.
What is the InChIKey of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate?
The InChIKey is FXLXKWDESQEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N11O4/c33-15-21-13-25-5-6-30(43(25)36-16-21)28-14-27(37-23-11-20(12-23)19-47-31(34)44)26(17-35-28)29-18-42(40-39-29)24-3-1-22(2-4-24)38-32(45)41-7-9-46-10-8-41/h5-6,13-14,16-18,20,22-24H,1-4,7-12,19H2,(H2,34,44)(H,35,37)(H,38,45).
What are the key properties of [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate?
[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate has a molecular weight of 639.72 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl carbamate is sourced from PubChem (CID 146345389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).