(4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane

C27H26ClF4N7O — CID 142558979

About (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane

(4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane (PubChem CID 142558979) has the molecular formula C27H26ClF4N7O and a molecular weight of 576.00 g/mol. Its IUPAC name is (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane.

Molecular Properties

• Compound Name: (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane
• PubChem CID: 142558979
• Molecular Formula: C27H26ClF4N7O
• Molecular Weight: 576.00 g/mol
• Exact Mass: 575.18
• IUPAC Name: (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane
• SMILES: CC.CC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@H](c2ccc3nc(C(F)F)ccc3c2)N=C1N
• InChI: InChI=1S/C25H20ClF4N7O.C2H6/c1-2-18(13-3-6-15(26)19(10-13)37-23(22(29)30)32-11-33-37)36-24(38)20(35-25(36)31)14-5-7-16-12(9-14)4-8-17(34-16)21(27)28;1-2/h3-11,18,20-22H,2H2,1H3,(H2,31,35);1-2H3/t18-,20-;/m1./s1
• InChIKey: RNTVGCXGJCBXRG-OVAHNPOGSA-N
• XLogP: 6.72
• TPSA: 102.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane?

The IUPAC name of (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane (CID 142558979) is (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane.

What is the SMILES notation for (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane?

The canonical SMILES for (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane is CC.CC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@H](c2ccc3nc(C(F)F)ccc3c2)N=C1N.

What is the InChIKey of (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane?

The InChIKey is RNTVGCXGJCBXRG-OVAHNPOGSA-N. The full InChI is InChI=1S/C25H20ClF4N7O.C2H6/c1-2-18(13-3-6-15(26)19(10-13)37-23(22(29)30)32-11-33-37)36-24(38)20(35-25(36)31)14-5-7-16-12(9-14)4-8-17(34-16)21(27)28;1-2/h3-11,18,20-22H,2H2,1H3,(H2,31,35);1-2H3/t18-,20-;/m1./s1.

What are the key properties of (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane?

(4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane has a molecular weight of 576.00 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane is sourced from PubChem (CID 142558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).