[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone

C26H26F2N6O3 — CID 67148608

About [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone

[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 67148608) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 67148608
• Molecular Formula: C26H26F2N6O3
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone
• SMILES: C[C@@H](n1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C26H26F2N6O3/c1-18(26(36,15-33-17-29-16-31-33)23-7-6-22(27)12-24(23)28)34-14-21(13-30-34)19-2-4-20(5-3-19)25(35)32-8-10-37-11-9-32/h2-7,12-14,16-18,36H,8-11,15H2,1H3/t18-,26-/m1/s1
• InChIKey: GPVVNKVVUIRXRC-WXTAPIANSA-N
• XLogP: 3.04
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone (CID 67148608) is [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone is C[C@@H](n1cc(-c2ccc(C(=O)N3CCOCC3)cc2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone?

The InChIKey is GPVVNKVVUIRXRC-WXTAPIANSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-18(26(36,15-33-17-29-16-31-33)23-7-6-22(27)12-24(23)28)34-14-21(13-30-34)19-2-4-20(5-3-19)25(35)32-8-10-37-11-9-32/h2-7,12-14,16-18,36H,8-11,15H2,1H3/t18-,26-/m1/s1.

What are the key properties of [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone?

[4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 508.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-4-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67148608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).