3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide

C27H22F2N4O2 — CID 171635011

About 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide

3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide (PubChem CID 171635011) has the molecular formula C27H22F2N4O2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide
• PubChem CID: 171635011
• Molecular Formula: C27H22F2N4O2
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.17
• IUPAC Name: 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide
• SMILES: Cc1c(Oc2ccnc(-c3ccn(CCC#N)c3)c2)cccc1C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C27H22F2N4O2/c1-18-24(27(34)32-16-19-12-21(28)14-22(29)13-19)4-2-5-26(18)35-23-6-9-31-25(15-23)20-7-11-33(17-20)10-3-8-30/h2,4-7,9,11-15,17H,3,10,16H2,1H3,(H,32,34)
• InChIKey: QVEKQLUQVGIAQJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide?

The IUPAC name of 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide (CID 171635011) is 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide.

What is the SMILES notation for 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide?

The canonical SMILES for 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide is Cc1c(Oc2ccnc(-c3ccn(CCC#N)c3)c2)cccc1C(=O)NCc1cc(F)cc(F)c1.

What is the InChIKey of 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide?

The InChIKey is QVEKQLUQVGIAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2/c1-18-24(27(34)32-16-19-12-21(28)14-22(29)13-19)4-2-5-26(18)35-23-6-9-31-25(15-23)20-7-11-33(17-20)10-3-8-30/h2,4-7,9,11-15,17H,3,10,16H2,1H3,(H,32,34).

What are the key properties of 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide?

3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide has a molecular weight of 472.50 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-(2-cyanoethyl)pyrrol-3-yl]-4-pyridinyl]oxy]-N-[(3,5-difluorophenyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 171635011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).