(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C31H45N9O4 — CID 146151557

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151557) has the molecular formula C31H45N9O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151557
• Molecular Formula: C31H45N9O4
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1ncc2c(NC3CCOCC3)c(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)c(C)nc21
• InChI: InChI=1S/C31H45N9O4/c1-6-39-28-23(15-33-39)26(35-20-9-11-44-12-10-20)22(18(2)34-28)14-32-29(42)25-13-21(41)16-38(25)30(43)27(31(3,4)5)40-17-24(36-37-40)19-7-8-19/h15,17,19-21,25,27,41H,6-14,16H2,1-5H3,(H,32,42)(H,34,35)/t21-,25+,27-/m1/s1
• InChIKey: LSHHPBADASRZAL-NKPLSRDGSA-N
• XLogP: 2.68
• TPSA: 152.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151557) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1ncc2c(NC3CCOCC3)c(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)c(C)nc21.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is LSHHPBADASRZAL-NKPLSRDGSA-N. The full InChI is InChI=1S/C31H45N9O4/c1-6-39-28-23(15-33-39)26(35-20-9-11-44-12-10-20)22(18(2)34-28)14-32-29(42)25-13-21(41)16-38(25)30(43)27(31(3,4)5)40-17-24(36-37-40)19-7-8-19/h15,17,19-21,25,27,41H,6-14,16H2,1-5H3,(H,32,42)(H,34,35)/t21-,25+,27-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[1-ethyl-6-methyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).