N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene

C29H30F3N7O2 — CID 144738699

IUPACN-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
SMILESC=C(C)c1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C(=O)NCC(F)F)n4n3)C2)cc1C.Fc1ccccc1
InChIInChI=1S/C23H25F2N7O2.C6H5F/c1-13(2)16-9-26-17(8-14(16)3)22(33)29-15-6-7-31(12-15)21-5-4-20-27-10-18(32(20)30-21)23(34)28-11-19(24)25;7-6-4-2-1-3-5-6/h4-5,8-10,15,19H,1,6-7,11-12H2,2-3H3,(H,28,34)(H,29,33);1-5H/t15-;/m0./s1
InChIKeyVGHMGAHTUSGOEU-RSAXXLAASA-N
MW565.60 g/mol
LogP4.30
Rot. Bonds7

About N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene

N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene (PubChem CID 144738699) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
PubChem CID144738699
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC NameN-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
SMILESC=C(C)c1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C(=O)NCC(F)F)n4n3)C2)cc1C.Fc1ccccc1
InChIInChI=1S/C23H25F2N7O2.C6H5F/c1-13(2)16-9-26-17(8-14(16)3)22(33)29-15-6-7-31(12-15)21-5-4-20-27-10-18(32(20)30-21)23(34)28-11-19(24)25;7-6-4-2-1-3-5-6/h4-5,8-10,15,19H,1,6-7,11-12H2,2-3H3,(H,28,34)(H,29,33);1-5H/t15-;/m0./s1
InChIKeyVGHMGAHTUSGOEU-RSAXXLAASA-N
XLogP4.30
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;5-ethenyl-4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene
CID 144737940
acetylene;ethane;fluorobenzene;4-methyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-[(E)-prop-1-enyl]pyridine-2-carboxamide
CID 144737896
N-ethyl-6-[(3S)-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene
CID 144738717
4,5-dichloro-N-[(3S)-1-(3-cyclopropylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]pyridine-2-carboxamide;fluorobenzene
CID 144738488
N-(2,2-difluoroethyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941155
ethane;fluorobenzene;N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 144738685
3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene
CID 144738243
1-cyclopentyl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene
CID 144738702
1-butan-2-yl-2,3-dimethyl-N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-5-oxopyrazole-4-carboxamide;ethane;fluorobenzene
CID 144738046
acetylene;1-(cyclohexylmethyl)-5,6-dimethyl-N-[1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-2-oxopyridine-3-carboxamide;ethane;fluorobenzene
CID 144738143
N-[(3S)-1-(3-methylimidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl]-6-phenylpyridine-2-carboxamide
CID 144737975
4-fluoro-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 134801995

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene?
The IUPAC name of N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene (CID 144738699) is N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene.
What is the SMILES notation for N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene?
The canonical SMILES for N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene is C=C(C)c1cnc(C(=O)N[C@H]2CCN(c3ccc4ncc(C(=O)NCC(F)F)n4n3)C2)cc1C.Fc1ccccc1.
What is the InChIKey of N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene?
The InChIKey is VGHMGAHTUSGOEU-RSAXXLAASA-N. The full InChI is InChI=1S/C23H25F2N7O2.C6H5F/c1-13(2)16-9-26-17(8-14(16)3)22(33)29-15-6-7-31(12-15)21-5-4-20-27-10-18(32(20)30-21)23(34)28-11-19(24)25;7-6-4-2-1-3-5-6/h4-5,8-10,15,19H,1,6-7,11-12H2,2-3H3,(H,28,34)(H,29,33);1-5H/t15-;/m0./s1.
What are the key properties of N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene?
N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene has a molecular weight of 565.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-6-[(3S)-3-[(4-methyl-5-prop-1-en-2-ylpyridine-2-carbonyl)amino]pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide;fluorobenzene is sourced from PubChem (CID 144738699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).