(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide

C24H21F2N7O4S2 — CID 122648100

IUPAC(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccnnc21)c1ccc2scnc2c1
InChIInChI=1S/C24H21F2N7O4S2/c1-32(18-2-3-21-19(12-18)27-13-38-21)23(34)20(10-14-8-16(25)11-17(26)9-14)29-24(35)31-39(36,37)33-7-5-15-4-6-28-30-22(15)33/h2-4,6,8-9,11-13,20H,5,7,10H2,1H3,(H2,29,31,35)/t20-/m0/s1
InChIKeyQFUWJKZUIUVTHV-FQEVSTJZSA-N
MW573.61 g/mol
LogP2.55
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide (PubChem CID 122648100) has the molecular formula C24H21F2N7O4S2 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide
PubChem CID122648100
Molecular FormulaC24H21F2N7O4S2
Molecular Weight573.61 g/mol
Exact Mass573.11
IUPAC Name(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccnnc21)c1ccc2scnc2c1
InChIInChI=1S/C24H21F2N7O4S2/c1-32(18-2-3-21-19(12-18)27-13-38-21)23(34)20(10-14-8-16(25)11-17(26)9-14)29-24(35)31-39(36,37)33-7-5-15-4-6-28-30-22(15)33/h2-4,6,8-9,11-13,20H,5,7,10H2,1H3,(H2,29,31,35)/t20-/m0/s1
InChIKeyQFUWJKZUIUVTHV-FQEVSTJZSA-N
XLogP2.55
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide with MolForge

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Related Compounds

(2S)-N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)-3-phenyl-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73349343
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353863
(2S)-3-phenyl-N-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
CID 73353866
US10035760, Example ZY-17
CID 118037717
US10035760, Example ZY-7
CID 118037745
US10035760, Example ZY-16
CID 118038284
US10035760, Example ZY-14
CID 118038407
US10221129, Example CA-154
CID 122648092
US10221129, Example CA-157
CID 122648093
US10221129, Example CA-155
CID 122648094
US10221129, Example VN-20
CID 122648098
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-d]pyrimidin-7-ylsulfonylcarbamoylamino)-N-methyl-propanamide
CID 122648099

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide (CID 122648100) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N1CCc2ccnnc21)c1ccc2scnc2c1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?
The InChIKey is QFUWJKZUIUVTHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F2N7O4S2/c1-32(18-2-3-21-19(12-18)27-13-38-21)23(34)20(10-14-8-16(25)11-17(26)9-14)29-24(35)31-39(36,37)33-7-5-15-4-6-28-30-22(15)33/h2-4,6,8-9,11-13,20H,5,7,10H2,1H3,(H2,29,31,35)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide?
(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide has a molecular weight of 573.61 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-(5,6-dihydropyrrolo[2,3-c]pyridazin-7-ylsulfonylcarbamoylamino)-N-methylpropanamide is sourced from PubChem (CID 122648100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).