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

C68H76F6N22O6 — CID 159585794

IUPACN-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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
SMILESCC(=O)NCC(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNCN
InChIInChI=1S/C25H29F2N7O3.C22H23F2N7O2.C21H24F2N8O/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5;1-13(2)30-18-7-19(20-5-4-16-6-15(8-25)9-29-31(16)20)26-10-17(18)21(33)28-12-22(23,24)11-27-14(3)32;1-13(2)30-17-6-18(19-4-3-15-5-14(7-24)8-29-31(15)19)27-9-16(17)20(32)28-11-21(22,23)10-26-12-25/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36);4-7,9-10,13H,11-12H2,1-3H3,(H,26,30)(H,27,32)(H,28,33);3-6,8-9,13,26H,10-12,25H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyMJPDXGBGBAKMAB-UHFFFAOYSA-N
MW1411.49 g/mol
LogP8.53
Rot. Bonds25

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

N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 (PubChem CID 159585794) has the molecular formula C68H76F6N22O6 and a molecular weight of 1411.49 g/mol. Its IUPAC name is N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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.

Molecular Properties

Compound NameN-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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
PubChem CID159585794
Molecular FormulaC68H76F6N22O6
Molecular Weight1411.49 g/mol
Exact Mass1410.62
IUPAC NameN-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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
SMILESCC(=O)NCC(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNCN
InChIInChI=1S/C25H29F2N7O3.C22H23F2N7O2.C21H24F2N8O/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5;1-13(2)30-18-7-19(20-5-4-16-6-15(8-25)9-29-31(16)20)26-10-17(18)21(33)28-12-22(23,24)11-27-14(3)32;1-13(2)30-17-6-18(19-4-3-15-5-14(7-24)8-29-31(15)19)27-9-16(17)20(32)28-11-21(22,23)10-26-12-25/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36);4-7,9-10,13H,11-12H2,1-3H3,(H,26,30)(H,27,32)(H,28,33);3-6,8-9,13,26H,10-12,25H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyMJPDXGBGBAKMAB-UHFFFAOYSA-N
XLogP8.53
TPSA390.81 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.49
LogP ≤ 58.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 with MolForge

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Related Compounds

(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-4-((5-(difluoromethyl)pyridin-3-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307870
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((1-((R)-pyrrolidin-3-yl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 135307941
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((6-(trifluoromethyl)pyridin-3-yl)amino)nicotinamide
CID 138703437
(R)-4-(6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-4-(((1r,4R)-4-((methoxycarbonyl) amino)cyclohexyl) amino)nicotinamido)-3-fluoro-2-methylbutan-2-yl acetate
CID 138703438
(R)-methyl 3-((2-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-5-(((R)-2-fluoro-3-hydroxy-3-methylbutyl) carbamoyl)pyridin-4-yl)amino)pyrrolidine-1-carboxylate
CID 138703476
(R)-4-((4-(1H-pyrazol-1-yl)phenyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138703565
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1r,4R)-4-(2-oxooxazolidin-3-yl)cyclohexyl)amino) nicotinamide
CID 138703617
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((1r,4r)-4-(cyclopropane-carboxamido)cyclohexyl)-4-((1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 138703700
(R)-methyl 3-(4-((2-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-5-((2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl) pyridin-4-yl)amino)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 138703876
(R)-4-((5-cyanopyridin-3-yl)amino)-6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138703883
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((1-(pyridin-4-yl)-1H-pyrazol-4-yl)amino) nicotinamide
CID 138703927
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-4-((1-(2,2-difluoroethyl)-1H-pyrazol-4-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl) nicotinamide
CID 138703941

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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?
The IUPAC name of N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 159585794) is N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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.
What is the SMILES notation for N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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?
The canonical SMILES for N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 is CC(=O)NCC(F)(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C.CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCC(F)(F)CNCN.
What is the InChIKey of N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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?
The InChIKey is MJPDXGBGBAKMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O3.C22H23F2N7O2.C21H24F2N8O/c1-15(2)33-19-9-20(21-7-6-17-8-16(10-28)11-32-34(17)21)29-12-18(19)22(35)30-13-25(26,27)14-31-23(36)37-24(3,4)5;1-13(2)30-18-7-19(20-5-4-16-6-15(8-25)9-29-31(16)20)26-10-17(18)21(33)28-12-22(23,24)11-27-14(3)32;1-13(2)30-17-6-18(19-4-3-15-5-14(7-24)8-29-31(15)19)27-9-16(17)20(32)28-11-21(22,23)10-26-12-25/h6-9,11-12,15H,13-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,36);4-7,9-10,13H,11-12H2,1-3H3,(H,26,30)(H,27,32)(H,28,33);3-6,8-9,13,26H,10-12,25H2,1-2H3,(H,27,30)(H,28,32).
What are the key properties of N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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?
N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 has a molecular weight of 1411.49 g/mol, XLogP of 8.53, 25 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;N-[3-(aminomethylamino)-2,2-difluoropropyl]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide;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 is sourced from PubChem (CID 159585794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).