[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

C21H24F4N4O2 — CID 171087648

About [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate

[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (PubChem CID 171087648) has the molecular formula C21H24F4N4O2 and a molecular weight of 440.44 g/mol. Its IUPAC name is [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• PubChem CID: 171087648
• Molecular Formula: C21H24F4N4O2
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.18
• IUPAC Name: [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate
• SMILES: Cc1ccc(Nc2ncc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)c(F)c1
• InChI: InChI=1S/C21H24F4N4O2/c1-12-3-6-18(17(22)7-12)29-19-26-10-15(11-27-19)14-4-5-16(8-14)31-20(30)28-13(2)9-21(23,24)25/h3,6-7,10-11,13-14,16H,4-5,8-9H2,1-2H3,(H,28,30)(H,26,27,29)/t13-,14-,16+/m0/s1
• InChIKey: VEOSESJNYSCCRQ-OFQRWUPVSA-N
• XLogP: 5.37
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The IUPAC name of [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate (CID 171087648) is [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate.

What is the SMILES notation for [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The canonical SMILES for [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is Cc1ccc(Nc2ncc([C@H]3CC[C@@H](OC(=O)N[C@@H](C)CC(F)(F)F)C3)cn2)c(F)c1.

What is the InChIKey of [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

The InChIKey is VEOSESJNYSCCRQ-OFQRWUPVSA-N. The full InChI is InChI=1S/C21H24F4N4O2/c1-12-3-6-18(17(22)7-12)29-19-26-10-15(11-27-19)14-4-5-16(8-14)31-20(30)28-13(2)9-21(23,24)25/h3,6-7,10-11,13-14,16H,4-5,8-9H2,1-2H3,(H,28,30)(H,26,27,29)/t13-,14-,16+/m0/s1.

What are the key properties of [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate?

[(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate has a molecular weight of 440.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[2-(2-fluoro-4-methylanilino)pyrimidin-5-yl]cyclopentyl] N-[(2S)-4,4,4-trifluorobutan-2-yl]carbamate is sourced from PubChem (CID 171087648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).