2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile

C27H23FN4O4 — CID 164830555

About 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile

2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile (PubChem CID 164830555) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile.

Molecular Properties

• Compound Name: 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile
• PubChem CID: 164830555
• Molecular Formula: C27H23FN4O4
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.17
• IUPAC Name: 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile
• SMILES: N#Cc1cc(Oc2ccccc2)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C27H23FN4O4/c28-23-13-31-27-24(25(23)32-17-6-7-20(14-33)35-15-17)22(12-30-27)26(34)21-9-8-19(10-16(21)11-29)36-18-4-2-1-3-5-18/h1-5,8-10,12-13,17,20,33H,6-7,14-15H2,(H2,30,31,32)/t17-,20+/m1/s1
• InChIKey: QLTBRDTXTVQTMV-XLIONFOSSA-N
• XLogP: 4.55
• TPSA: 120.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile?

The IUPAC name of 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile (CID 164830555) is 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile.

What is the SMILES notation for 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile?

The canonical SMILES for 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile is N#Cc1cc(Oc2ccccc2)ccc1C(=O)c1c[nH]c2ncc(F)c(N[C@@H]3CC[C@@H](CO)OC3)c12.

What is the InChIKey of 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile?

The InChIKey is QLTBRDTXTVQTMV-XLIONFOSSA-N. The full InChI is InChI=1S/C27H23FN4O4/c28-23-13-31-27-24(25(23)32-17-6-7-20(14-33)35-15-17)22(12-30-27)26(34)21-9-8-19(10-16(21)11-29)36-18-4-2-1-3-5-18/h1-5,8-10,12-13,17,20,33H,6-7,14-15H2,(H2,30,31,32)/t17-,20+/m1/s1.

What are the key properties of 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile?

2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile has a molecular weight of 486.50 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-5-phenoxybenzonitrile is sourced from PubChem (CID 164830555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).