7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C32H38FN9O2 — CID 146345351

IUPAC7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N4CCOCC4)(CC2)CC3)nn1
InChIInChI=1S/C32H38FN9O2/c1-30(2,43)29(33)21-41-20-27(38-39-41)24-19-35-26(28-4-3-23-15-22(17-34)18-36-42(23)28)16-25(24)37-31-5-8-32(9-6-31,10-7-31)40-11-13-44-14-12-40/h3-4,15-16,18-20,29,43H,5-14,21H2,1-2H3,(H,35,37)/t29-,31?,32?/m1/s1
InChIKeySZTILQOIJRHEEJ-UOCXPQTGSA-N
MW599.72 g/mol
LogP4.22
Rot. Bonds8

About 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345351) has the molecular formula C32H38FN9O2 and a molecular weight of 599.72 g/mol. Its IUPAC name is 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345351
Molecular FormulaC32H38FN9O2
Molecular Weight599.72 g/mol
Exact Mass599.31
IUPAC Name7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N4CCOCC4)(CC2)CC3)nn1
InChIInChI=1S/C32H38FN9O2/c1-30(2,43)29(33)21-41-20-27(38-39-41)24-19-35-26(28-4-3-23-15-22(17-34)18-36-42(23)28)16-25(24)37-31-5-8-32(9-6-31,10-7-31)40-11-13-44-14-12-40/h3-4,15-16,18-20,29,43H,5-14,21H2,1-2H3,(H,35,37)/t29-,31?,32?/m1/s1
InChIKeySZTILQOIJRHEEJ-UOCXPQTGSA-N
XLogP4.22
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(R)-7-(5-(1-(2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)-4-(oxetan-3-ylamino)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345358
(R)-7-(5-(1-(2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)-4-((4-(2-oxooxazolidin-3-yl)bicyclo[2.2.2]octan-1-yl)amino)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345380
7-(4-(((R)-1-cyanoethyl)amino)-5-(1-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345415
US11168082, Cpd. No. 58
CID 142474923
US11168082, Cpd. No. 45
CID 142474984
7-[4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]pyridin-2-yl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345383
US11168082, Cpd. No. 70
CID 146564923
Methyl (((1R,3r)-3-((2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-((1r,4R)-4-(morpholine-4-carboxamido)cyclohexyl)-1H-1,2,3-triazol-4-yl)pyridin-4-yl)amino)cyclobutyl)methyl)carbamate
CID 153450080
7-[5-[1-(Oxan-4-yl)triazol-4-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345344
US11535611, Example 44
CID 154640955
N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]-2-[(3R)-oxolan-3-yl]pyrazolo[4,3-b]pyridin-7-amine
CID 67469563
N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]-2-[(3S)-oxolan-3-yl]pyrazolo[4,3-b]pyridin-7-amine
CID 67469617

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345351) is 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)[C@H](F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N4CCOCC4)(CC2)CC3)nn1.
What is the InChIKey of 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is SZTILQOIJRHEEJ-UOCXPQTGSA-N. The full InChI is InChI=1S/C32H38FN9O2/c1-30(2,43)29(33)21-41-20-27(38-39-41)24-19-35-26(28-4-3-23-15-22(17-34)18-36-42(23)28)16-25(24)37-31-5-8-32(9-6-31,10-7-31)40-11-13-44-14-12-40/h3-4,15-16,18-20,29,43H,5-14,21H2,1-2H3,(H,35,37)/t29-,31?,32?/m1/s1.
What are the key properties of 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 599.72 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[1-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]triazol-4-yl]-4-[(4-morpholin-4-yl-1-bicyclo[2.2.2]octanyl)amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).