(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide

C27H25F2N5O4S2 — CID 134371532

About (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide

(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide (PubChem CID 134371532) has the molecular formula C27H25F2N5O4S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
• PubChem CID: 134371532
• Molecular Formula: C27H25F2N5O4S2
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.13
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide
• SMILES: Cc1cc2cc(N(C)C(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)NS(=O)(=O)N3CCc4cccnc43)ccc2s1
• InChI: InChI=1S/C27H25F2N5O4S2/c1-16-10-19-14-22(5-6-24(19)39-16)33(2)26(35)23(13-17-11-20(28)15-21(29)12-17)31-27(36)32-40(37,38)34-9-7-18-4-3-8-30-25(18)34/h3-6,8,10-12,14-15,23H,7,9,13H2,1-2H3,(H2,31,32,36)/t23-/m0/s1
• InChIKey: MRGZSVCYIFNIHV-QHCPKHFHSA-N
• XLogP: 4.06
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide (CID 134371532) is (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide is Cc1cc2cc(N(C)C(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)NS(=O)(=O)N3CCc4cccnc43)ccc2s1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide?

The InChIKey is MRGZSVCYIFNIHV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F2N5O4S2/c1-16-10-19-14-22(5-6-24(19)39-16)33(2)26(35)23(13-17-11-20(28)15-21(29)12-17)31-27(36)32-40(37,38)34-9-7-18-4-3-8-30-25(18)34/h3-6,8,10-12,14-15,23H,7,9,13H2,1-2H3,(H2,31,32,36)/t23-/m0/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide?

(2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide has a molecular weight of 585.66 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonylcarbamoylamino)-N-methyl-N-(2-methyl-1-benzothiophen-5-yl)propanamide is sourced from PubChem (CID 134371532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).