3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

C25H28F6N6O3 — CID 164536358

About 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 164536358) has the molecular formula C25H28F6N6O3 and a molecular weight of 574.53 g/mol. Its IUPAC name is 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• PubChem CID: 164536358
• Molecular Formula: C25H28F6N6O3
• Molecular Weight: 574.53 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• SMILES: CCN(C(=O)N[C@@H](CC1CC1)C(F)(F)F)[C@@H](c1cc(-c2cn3cc(C)nc3c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C25H28F6N6O3/c1-5-37(23(38)35-19(24(26,27)28)8-14-6-7-14)20(25(29,30)31)16-9-15(18(39-3)10-32-16)17-12-36-11-13(2)33-21(36)22(34-17)40-4/h9-12,14,19-20H,5-8H2,1-4H3,(H,35,38)/t19-,20-/m0/s1
• InChIKey: YYCNJGMMJTYARY-PMACEKPBSA-N
• XLogP: 5.48
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.53
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The IUPAC name of 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (CID 164536358) is 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

What is the SMILES notation for 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The canonical SMILES for 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is CCN(C(=O)N[C@@H](CC1CC1)C(F)(F)F)[C@@H](c1cc(-c2cn3cc(C)nc3c(OC)n2)c(OC)cn1)C(F)(F)F.

What is the InChIKey of 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The InChIKey is YYCNJGMMJTYARY-PMACEKPBSA-N. The full InChI is InChI=1S/C25H28F6N6O3/c1-5-37(23(38)35-19(24(26,27)28)8-14-6-7-14)20(25(29,30)31)16-9-15(18(39-3)10-32-16)17-12-36-11-13(2)33-21(36)22(34-17)40-4/h9-12,14,19-20H,5-8H2,1-4H3,(H,35,38)/t19-,20-/m0/s1.

What are the key properties of 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 574.53 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-cyclopropyl-1,1,1-trifluoropropan-2-yl]-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxy-2-methylimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 164536358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).