1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide

C26H31N5O2 — CID 54771259

About 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 54771259) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 54771259
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide
• SMILES: CC(C)N1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCCC4)cc3)cnc2C1=O
• InChI: InChI=1S/C26H31N5O2/c1-17(2)31-16-21-13-20(15-29-23(21)24(31)32)19-8-6-18(7-9-19)12-22(14-27)30-25(33)26(28)10-4-3-5-11-26/h6-9,13,15,17,22H,3-5,10-12,16,28H2,1-2H3,(H,30,33)/t22-/m0/s1
• InChIKey: VSBJZUBBOIKTFE-QFIPXVFZSA-N
• XLogP: 3.33
• TPSA: 112.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 54771259) is 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide is CC(C)N1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCCC4)cc3)cnc2C1=O.

What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is VSBJZUBBOIKTFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17(2)31-16-21-13-20(15-29-23(21)24(31)32)19-8-6-18(7-9-19)12-22(14-27)30-25(33)26(28)10-4-3-5-11-26/h6-9,13,15,17,22H,3-5,10-12,16,28H2,1-2H3,(H,30,33)/t22-/m0/s1.

What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide?

1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[(1S)-1-cyano-2-[4-(7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 54771259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).