[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid

C24H24ClF2N11O2 — CID 118253527

About [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid

[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid (PubChem CID 118253527) has the molecular formula C24H24ClF2N11O2 and a molecular weight of 571.98 g/mol. Its IUPAC name is [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid
• PubChem CID: 118253527
• Molecular Formula: C24H24ClF2N11O2
• Molecular Weight: 571.98 g/mol
• Exact Mass: 571.18
• IUPAC Name: [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid
• SMILES: N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@H](NC(=O)O)[C@H](NCC(F)F)C2)c1
• InChI: InChI=1S/C24H24ClF2N11O2/c25-20-16(33-23-35-21(32-13-1-2-13)22-31-9-14(8-29)38(22)36-23)5-12(7-28)6-18(20)37-4-3-15(34-24(39)40)17(11-37)30-10-19(26)27/h5-6,9,13,15,17,19,30,34H,1-4,10-11H2,(H,39,40)(H2,32,33,35,36)/t15-,17+/m0/s1
• InChIKey: WOOAVMVTTUXIBP-DOTOQJQBSA-N
• XLogP: 2.91
• TPSA: 179.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.98
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid?

The IUPAC name of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid (CID 118253527) is [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid.

What is the SMILES notation for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid?

The canonical SMILES for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid is N#Cc1cc(Nc2nc(NC3CC3)c3ncc(C#N)n3n2)c(Cl)c(N2CC[C@H](NC(=O)O)[C@H](NCC(F)F)C2)c1.

What is the InChIKey of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid?

The InChIKey is WOOAVMVTTUXIBP-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H24ClF2N11O2/c25-20-16(33-23-35-21(32-13-1-2-13)22-31-9-14(8-29)38(22)36-23)5-12(7-28)6-18(20)37-4-3-15(34-24(39)40)17(11-37)30-10-19(26)27/h5-6,9,13,15,17,19,30,34H,1-4,10-11H2,(H,39,40)(H2,32,33,35,36)/t15-,17+/m0/s1.

What are the key properties of [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid?

[(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid has a molecular weight of 571.98 g/mol, XLogP of 2.91, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-(2,2-difluoroethylamino)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 118253527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).