5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

C23H21F2N7O — CID 146641858

About 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile

5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (PubChem CID 146641858) has the molecular formula C23H21F2N7O and a molecular weight of 449.47 g/mol. Its IUPAC name is 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
• PubChem CID: 146641858
• Molecular Formula: C23H21F2N7O
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.18
• IUPAC Name: 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cncc(C#N)c3)c(N3CCOC(CN)C3)c12
• InChI: InChI=1S/C23H21F2N7O/c1-28-17-5-16(24)20(25)18-19-22(32-2-3-33-14(7-27)11-32)15(10-30-23(19)31-21(17)18)13-4-12(6-26)8-29-9-13/h4-5,8-10,14,28H,2-3,7,11,27H2,1H3,(H,30,31)
• InChIKey: NYQAVCNLKZZPCV-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 115.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile (CID 146641858) is 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cncc(C#N)c3)c(N3CCOC(CN)C3)c12.

What is the InChIKey of 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?

The InChIKey is NYQAVCNLKZZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O/c1-28-17-5-16(24)20(25)18-19-22(32-2-3-33-14(7-27)11-32)15(10-30-23(19)31-21(17)18)13-4-12(6-26)8-29-9-13/h4-5,8-10,14,28H,2-3,7,11,27H2,1H3,(H,30,31).

What are the key properties of 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile?

5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile has a molecular weight of 449.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(aminomethyl)morpholin-4-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146641858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).