(7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C25H26F3N5O3S — CID 130417817

About (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 130417817) has the molecular formula C25H26F3N5O3S and a molecular weight of 533.58 g/mol. Its IUPAC name is (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 130417817
• Molecular Formula: C25H26F3N5O3S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.17
• IUPAC Name: (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)cc2CN1Cc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C25H26F3N5O3S/c1-15(2)23-22-17(13-33(23)14-20-5-4-18(10-29-20)25(26,27)28)8-16(9-31-22)24(34)32-11-19-6-7-21(12-30-19)37(3,35)36/h4-10,12,15,23H,11,13-14H2,1-3H3,(H,32,34)/t23-/m0/s1
• InChIKey: RKFDIZFVLYDAAH-QHCPKHFHSA-N
• XLogP: 3.94
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 130417817) is (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC(C)[C@H]1c2ncc(C(=O)NCc3ccc(S(C)(=O)=O)cn3)cc2CN1Cc1ccc(C(F)(F)F)cn1.

What is the InChIKey of (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is RKFDIZFVLYDAAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-15(2)23-22-17(13-33(23)14-20-5-4-18(10-29-20)25(26,27)28)8-16(9-31-22)24(34)32-11-19-6-7-21(12-30-19)37(3,35)36/h4-10,12,15,23H,11,13-14H2,1-3H3,(H,32,34)/t23-/m0/s1.

What are the key properties of (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 130417817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).