(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide

C24H18Cl2F2N8O2 — CID 168869203

About (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (PubChem CID 168869203) has the molecular formula C24H18Cl2F2N8O2 and a molecular weight of 559.36 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
• PubChem CID: 168869203
• Molecular Formula: C24H18Cl2F2N8O2
• Molecular Weight: 559.36 g/mol
• Exact Mass: 558.09
• IUPAC Name: (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide
• SMILES: CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
• InChI: InChI=1S/C24H18Cl2F2N8O2/c1-2-19(23(38)30-15-4-5-17-13(7-15)10-36(32-17)24(27)28)34-12-29-18(9-22(34)37)16-8-14(25)3-6-20(16)35-11-21(26)31-33-35/h3-12,19,24H,2H2,1H3,(H,30,38)/t19-/m0/s1
• InChIKey: QOVVMNGHIXIGGR-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.36
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The IUPAC name of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide (CID 168869203) is (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide.

What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The canonical SMILES for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is CC[C@@H](C(=O)Nc1ccc2nn(C(F)F)cc2c1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O.

What is the InChIKey of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

The InChIKey is QOVVMNGHIXIGGR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H18Cl2F2N8O2/c1-2-19(23(38)30-15-4-5-17-13(7-15)10-36(32-17)24(27)28)34-12-29-18(9-22(34)37)16-8-14(25)3-6-20(16)35-11-21(26)31-33-35/h3-12,19,24H,2H2,1H3,(H,30,38)/t19-/m0/s1.

What are the key properties of (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide?

(2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide has a molecular weight of 559.36 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-N-[2-(difluoromethyl)indazol-5-yl]butanamide is sourced from PubChem (CID 168869203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).