6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C21H24N6O3S — CID 138703648

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCS(O)(O)C1
InChIInChI=1S/C21H24N6O3S/c1-13(2)25-18-8-19(20-4-3-16-7-14(9-22)10-24-27(16)20)23-11-17(18)21(28)26-15-5-6-31(29,30)12-15/h3-4,7-8,10-11,13,15,29-30H,5-6,12H2,1-2H3,(H,23,25)(H,26,28)
InChIKeyCSIVFTLHJPMDKA-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.34
Rot. Bonds5

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 138703648) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID138703648
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCS(O)(O)C1
InChIInChI=1S/C21H24N6O3S/c1-13(2)25-18-8-19(20-4-3-16-7-14(9-22)10-24-27(16)20)23-11-17(18)21(28)26-15-5-6-31(29,30)12-15/h3-4,7-8,10-11,13,15,29-30H,5-6,12H2,1-2H3,(H,23,25)(H,26,28)
InChIKeyCSIVFTLHJPMDKA-UHFFFAOYSA-N
XLogP3.34
TPSA135.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(2-oxopropyl)cyclobutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 162221154
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxyspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704198
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 138703564
7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 138703966
N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 135307763
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704785
7-[5-methyl-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 156836571
tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
CID 139316143
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[3-(methylcarbamoyl)cyclobutyl]amino]pyridine-3-carboxamide
CID 138703669
methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
CID 139315953
7-[4-(cyclohexylamino)-5-propan-2-yl-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 153404849
[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamic acid
CID 146345399

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 138703648) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC1CCS(O)(O)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is CSIVFTLHJPMDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13(2)25-18-8-19(20-4-3-16-7-14(9-22)10-24-27(16)20)23-11-17(18)21(28)26-15-5-6-31(29,30)12-15/h3-4,7-8,10-11,13,15,29-30H,5-6,12H2,1-2H3,(H,23,25)(H,26,28).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138703648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).