N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide

C24H22F2N6O3S — CID 46182706

IUPACN-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc1
InChIInChI=1S/C24H22F2N6O3S/c1-36(34,35)30-17-7-4-15(5-8-17)24(33)28-23-14-27-21-10-11-22(29-32(21)23)31-12-2-3-20(31)18-13-16(25)6-9-19(18)26/h4-11,13-14,20,30H,2-3,12H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyCDMQMPKUGUVGIR-HXUWFJFHSA-N
MW512.54 g/mol
LogP3.97
Rot. Bonds6

About N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide

N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide (PubChem CID 46182706) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide
PubChem CID46182706
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC NameN-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc1
InChIInChI=1S/C24H22F2N6O3S/c1-36(34,35)30-17-7-4-15(5-8-17)24(33)28-23-14-27-21-10-11-22(29-32(21)23)31-12-2-3-20(31)18-13-16(25)6-9-19(18)26/h4-11,13-14,20,30H,2-3,12H2,1H3,(H,28,33)/t20-/m1/s1
InChIKeyCDMQMPKUGUVGIR-HXUWFJFHSA-N
XLogP3.97
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[2,4-difluoro-3-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 70691959
N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
N-(3-(2-(1-methyl-1H-imidazol-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
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2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994977
2,6-difluoro-3-(propylsulfonylamino)-N-(2-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-6-yl)benzamide
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2,6-difluoro-3-(propylsulfonylamino)-N-pyrazolo[1,5-a]pyrimidin-6-ylbenzamide
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N-(2-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-2,6-difluoro-3-(propylsulfonylamino)benzamide
CID 50997677
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CID 50997678

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide (CID 46182706) is N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)Nc2cnc3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nn23)cc1.
What is the InChIKey of N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide?
The InChIKey is CDMQMPKUGUVGIR-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-36(34,35)30-17-7-4-15(5-8-17)24(33)28-23-14-27-21-10-11-22(29-32(21)23)31-12-2-3-20(31)18-13-16(25)6-9-19(18)26/h4-11,13-14,20,30H,2-3,12H2,1H3,(H,28,33)/t20-/m1/s1.
What are the key properties of N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide?
N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide has a molecular weight of 512.54 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 46182706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).