ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C28H31FN6O2 — CID 145146718

About ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 145146718) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
• PubChem CID: 145146718
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
• SMILES: CC.CCN(CC1CCCO1)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1
• InChI: InChI=1S/C26H25FN6O2.C2H6/c1-2-33(15-18-6-4-10-35-18)17-8-9-23(29-13-17)32-21-11-20(31-22-14-30-26(34)25(21)22)24-16(12-28)5-3-7-19(24)27;1-2/h3,5,7-9,11,13,18H,2,4,6,10,14-15H2,1H3,(H,30,34)(H,29,31,32);1-2H3
• InChIKey: JJCNBMIHJWSBQW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The IUPAC name of ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 145146718) is ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

What is the SMILES notation for ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The canonical SMILES for ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is CC.CCN(CC1CCCO1)c1ccc(Nc2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)nc1.

What is the InChIKey of ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The InChIKey is JJCNBMIHJWSBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2.C2H6/c1-2-33(15-18-6-4-10-35-18)17-8-9-23(29-13-17)32-21-11-20(31-22-14-30-26(34)25(21)22)24-16(12-28)5-3-7-19(24)27;1-2/h3,5,7-9,11,13,18H,2,4,6,10,14-15H2,1H3,(H,30,34)(H,29,31,32);1-2H3.

What are the key properties of ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 502.59 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[4-[[5-[ethyl(oxolan-2-ylmethyl)amino]-2-pyridinyl]amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 145146718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).