N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

C27H29F2N7O3 — CID 16654974

About N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide

N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 16654974) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• PubChem CID: 16654974
• Molecular Formula: C27H29F2N7O3
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.23
• IUPAC Name: N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide
• SMILES: CCOc1cc(OC[C@H]2CCCCN2)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1
• InChI: InChI=1S/C27H29F2N7O3/c1-2-38-19-10-22-25(23(11-19)39-15-17-6-3-4-9-30-17)27(32-16-31-22)34-18-12-33-36(13-18)14-24(37)35-21-8-5-7-20(28)26(21)29/h5,7-8,10-13,16-17,30H,2-4,6,9,14-15H2,1H3,(H,35,37)(H,31,32,34)/t17-/m1/s1
• InChIKey: OTRWMJONBKXIBN-QGZVFWFLSA-N
• XLogP: 4.41
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The IUPAC name of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide (CID 16654974) is N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The canonical SMILES for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is CCOc1cc(OC[C@H]2CCCCN2)c2c(Nc3cnn(CC(=O)Nc4cccc(F)c4F)c3)ncnc2c1.

What is the InChIKey of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

The InChIKey is OTRWMJONBKXIBN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-2-38-19-10-22-25(23(11-19)39-15-17-6-3-4-9-30-17)27(32-16-31-22)34-18-12-33-36(13-18)14-24(37)35-21-8-5-7-20(28)26(21)29/h5,7-8,10-13,16-17,30H,2-4,6,9,14-15H2,1H3,(H,35,37)(H,31,32,34)/t17-/m1/s1.

What are the key properties of N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide?

N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 537.57 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-difluorophenyl)-2-[4-[[7-ethoxy-5-[[(2R)-piperidin-2-yl]methoxy]quinazolin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 16654974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).