(2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide

C28H31F2N5O5S — CID 146594936

About (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide

(2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide (PubChem CID 146594936) has the molecular formula C28H31F2N5O5S and a molecular weight of 587.65 g/mol. Its IUPAC name is (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide
• PubChem CID: 146594936
• Molecular Formula: C28H31F2N5O5S
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.20
• IUPAC Name: (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide
• SMILES: CC(C)Oc1ccc(N(C)C(=O)[C@@H](CCC(=O)NS(=O)(=O)N2CCc3cccnc32)Cc2cc(F)cc(F)c2)cn1
• InChI: InChI=1S/C28H31F2N5O5S/c1-18(2)40-26-9-7-24(17-32-26)34(3)28(37)21(13-19-14-22(29)16-23(30)15-19)6-8-25(36)33-41(38,39)35-12-10-20-5-4-11-31-27(20)35/h4-5,7,9,11,14-18,21H,6,8,10,12-13H2,1-3H3,(H,33,36)/t21-/m0/s1
• InChIKey: MISYEQVKVDYWTH-NRFANRHFSA-N
• XLogP: 3.57
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide?

The IUPAC name of (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide (CID 146594936) is (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide.

What is the SMILES notation for (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide?

The canonical SMILES for (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide is CC(C)Oc1ccc(N(C)C(=O)[C@@H](CCC(=O)NS(=O)(=O)N2CCc3cccnc32)Cc2cc(F)cc(F)c2)cn1.

What is the InChIKey of (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide?

The InChIKey is MISYEQVKVDYWTH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31F2N5O5S/c1-18(2)40-26-9-7-24(17-32-26)34(3)28(37)21(13-19-14-22(29)16-23(30)15-19)6-8-25(36)33-41(38,39)35-12-10-20-5-4-11-31-27(20)35/h4-5,7,9,11,14-18,21H,6,8,10,12-13H2,1-3H3,(H,33,36)/t21-/m0/s1.

What are the key properties of (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide?

(2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide has a molecular weight of 587.65 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,5-difluorophenyl)methyl]-N'-(2,3-dihydropyrrolo[2,3-b]pyridin-1-ylsulfonyl)-N-methyl-N-(6-propan-2-yloxy-3-pyridinyl)pentanediamide is sourced from PubChem (CID 146594936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).