2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide

C23H26F4N4O3 — CID 138750700

About 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide

2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide (PubChem CID 138750700) has the molecular formula C23H26F4N4O3 and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
• PubChem CID: 138750700
• Molecular Formula: C23H26F4N4O3
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.19
• IUPAC Name: 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide
• SMILES: C[C@@H](Nc1ncnc(CC(=O)NC2(CF)CC2)c1C1OCCO1)c1cccc(C(C)(F)F)c1F
• InChI: InChI=1S/C23H26F4N4O3/c1-13(14-4-3-5-15(19(14)25)22(2,26)27)30-20-18(21-33-8-9-34-21)16(28-12-29-20)10-17(32)31-23(11-24)6-7-23/h3-5,12-13,21H,6-11H2,1-2H3,(H,31,32)(H,28,29,30)/t13-/m1/s1
• InChIKey: MDOOZLMMDPMZOX-CYBMUJFWSA-N
• XLogP: 4.11
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The IUPAC name of 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide (CID 138750700) is 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide.

What is the SMILES notation for 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The canonical SMILES for 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide is C[C@@H](Nc1ncnc(CC(=O)NC2(CF)CC2)c1C1OCCO1)c1cccc(C(C)(F)F)c1F.

What is the InChIKey of 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

The InChIKey is MDOOZLMMDPMZOX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F4N4O3/c1-13(14-4-3-5-15(19(14)25)22(2,26)27)30-20-18(21-33-8-9-34-21)16(28-12-29-20)10-17(32)31-23(11-24)6-7-23/h3-5,12-13,21H,6-11H2,1-2H3,(H,31,32)(H,28,29,30)/t13-/m1/s1.

What are the key properties of 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide?

2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide has a molecular weight of 482.48 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-5-(1,3-dioxolan-2-yl)pyrimidin-4-yl]-N-[1-(fluoromethyl)cyclopropyl]acetamide is sourced from PubChem (CID 138750700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).