N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide

C31H33F2N9O3 — CID 153459380

IUPACN-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide
SMILESC=C(NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CC[C@@H](NC(C)=O)C(F)(F)C3)o2)C1)OC
InChIInChI=1S/C31H33F2N9O3/c1-17(43)38-28-7-4-21(12-31(28,32)33)29-40-41-30(45-29)24-16-36-26(27-6-5-23-10-20(13-34)15-37-42(23)27)11-25(24)39-22-8-19(9-22)14-35-18(2)44-3/h5-6,10-11,15-16,19,21-22,28,35H,2,4,7-9,12,14H2,1,3H3,(H,36,39)(H,38,43)/t19?,21?,22?,28-/m1/s1
InChIKeySJSTVADUFOZZDZ-VUOKTHIFSA-N
MW617.66 g/mol
LogP4.62
Rot. Bonds10

About N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide

N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide (PubChem CID 153459380) has the molecular formula C31H33F2N9O3 and a molecular weight of 617.66 g/mol. Its IUPAC name is N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide
PubChem CID153459380
Molecular FormulaC31H33F2N9O3
Molecular Weight617.66 g/mol
Exact Mass617.27
IUPAC NameN-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide
SMILESC=C(NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CC[C@@H](NC(C)=O)C(F)(F)C3)o2)C1)OC
InChIInChI=1S/C31H33F2N9O3/c1-17(43)38-28-7-4-21(12-31(28,32)33)29-40-41-30(45-29)24-16-36-26(27-6-5-23-10-20(13-34)15-37-42(23)27)11-25(24)39-22-8-19(9-22)14-35-18(2)44-3/h5-6,10-11,15-16,19,21-22,28,35H,2,4,7-9,12,14H2,1,3H3,(H,36,39)(H,38,43)/t19?,21?,22?,28-/m1/s1
InChIKeySJSTVADUFOZZDZ-VUOKTHIFSA-N
XLogP4.62
TPSA155.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(4-methyloxazol-5-yl)phenyl) amino)nicotinamide
CID 138703594
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(methoxymethyl)phenyl) amino)nicotinamide
CID 138704091
(R)-4-((4-(1,3,4-oxadiazol-2-yl)phenyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138704133
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)amino) nicotinamide
CID 138704435
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(2-methyloxazol-5-yl)phenyl)amino) nicotinamide
CID 138704487
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-(methoxymethyl)pyridin-3-yl)amino)nicotinamide
CID 138704535
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-((4-(oxazol-5-yl)phenyl)amino) nicotinamide
CID 138704845
4-(((1r,4R)-4-(1,3,4-oxadiazol-2-yl)cyclohexyl) amino)-6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl) nicotinamide
CID 138704861
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146381321
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(((1r,4R)-4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)cyclohexyl)amino)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 146423151
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146423152
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-[1-(difluoromethyl)pyrazol-3-yl]cyclohexyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 146423161

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?
The IUPAC name of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide (CID 153459380) is N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide.
What is the SMILES notation for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?
The canonical SMILES for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide is C=C(NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2nnc(C3CC[C@@H](NC(C)=O)C(F)(F)C3)o2)C1)OC.
What is the InChIKey of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?
The InChIKey is SJSTVADUFOZZDZ-VUOKTHIFSA-N. The full InChI is InChI=1S/C31H33F2N9O3/c1-17(43)38-28-7-4-21(12-31(28,32)33)29-40-41-30(45-29)24-16-36-26(27-6-5-23-10-20(13-34)15-37-42(23)27)11-25(24)39-22-8-19(9-22)14-35-18(2)44-3/h5-6,10-11,15-16,19,21-22,28,35H,2,4,7-9,12,14H2,1,3H3,(H,36,39)(H,38,43)/t19?,21?,22?,28-/m1/s1.
What are the key properties of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?
N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide has a molecular weight of 617.66 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[3-[(1-methoxyethenylamino)methyl]cyclobutyl]amino]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide is sourced from PubChem (CID 153459380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).