(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

C26H24F2N6O5S2 — CID 122648435

About (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (PubChem CID 122648435) has the molecular formula C26H24F2N6O5S2 and a molecular weight of 602.65 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
• PubChem CID: 122648435
• Molecular Formula: C26H24F2N6O5S2
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.12
• IUPAC Name: (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide
• SMILES: COc1ccc2c(n1)N(S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc3scnc3c1)CC2
• InChI: InChI=1S/C26H24F2N6O5S2/c1-33(19-4-5-22-20(13-19)29-14-40-22)25(35)21(11-15-9-17(27)12-18(28)10-15)30-26(36)32-41(37,38)34-8-7-16-3-6-23(39-2)31-24(16)34/h3-6,9-10,12-14,21H,7-8,11H2,1-2H3,(H2,30,32,36)/t21-/m0/s1
• InChIKey: ZIGRQCORKFQAGB-NRFANRHFSA-N
• XLogP: 3.16
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The IUPAC name of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide (CID 122648435) is (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide.

What is the SMILES notation for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The canonical SMILES for (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is COc1ccc2c(n1)N(S(=O)(=O)NC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1ccc3scnc3c1)CC2.

What is the InChIKey of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

The InChIKey is ZIGRQCORKFQAGB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F2N6O5S2/c1-33(19-4-5-22-20(13-19)29-14-40-22)25(35)21(11-15-9-17(27)12-18(28)10-15)30-26(36)32-41(37,38)34-8-7-16-3-6-23(39-2)31-24(16)34/h3-6,9-10,12-14,21H,7-8,11H2,1-2H3,(H2,30,32,36)/t21-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide?

(2S)-N-(1,3-benzothiazol-5-yl)-3-(3,5-difluorophenyl)-2-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide has a molecular weight of 602.65 g/mol, XLogP of 3.16, 8 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-[(6-methoxy-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)sulfonylcarbamoylamino]-N-methylpropanamide is sourced from PubChem (CID 122648435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).