N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide

C26H28F3N7O2 — CID 175990792

About N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 175990792) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide
• PubChem CID: 175990792
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide
• SMILES: CCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(F)c(CN3C[C@@H]4C[C@H]3CO4)n2)nc(C(C)(F)F)n1
• InChI: InChI=1S/C26H28F3N7O2/c1-4-15-7-24(35-25(32-15)26(3,28)29)34-21-9-23(31-14(2)37)30-10-18(21)20-6-5-19(27)22(33-20)12-36-11-17-8-16(36)13-38-17/h5-7,9-10,16-17H,4,8,11-13H2,1-3H3,(H2,30,31,32,34,35,37)/t16-,17-/m0/s1
• InChIKey: AEFIXRSEZMYTKZ-IRXDYDNUSA-N
• XLogP: 4.42
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide (CID 175990792) is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide is CCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(F)c(CN3C[C@@H]4C[C@H]3CO4)n2)nc(C(C)(F)F)n1.

What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide?

The InChIKey is AEFIXRSEZMYTKZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-4-15-7-24(35-25(32-15)26(3,28)29)34-21-9-23(31-14(2)37)30-10-18(21)20-6-5-19(27)22(33-20)12-36-11-17-8-16(36)13-38-17/h5-7,9-10,16-17H,4,8,11-13H2,1-3H3,(H2,30,31,32,34,35,37)/t16-,17-/m0/s1.

What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide?

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 527.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[5-fluoro-6-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-2-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 175990792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).