tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C31H34ClF4N7O3 — CID 163571073

About tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 163571073) has the molecular formula C31H34ClF4N7O3 and a molecular weight of 664.10 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• PubChem CID: 163571073
• Molecular Formula: C31H34ClF4N7O3
• Molecular Weight: 664.10 g/mol
• Exact Mass: 663.23
• IUPAC Name: tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
• SMILES: CC1C(Cl)=C(NC(=O)Nc2cc(C(F)(F)F)ccc2F)C=CC1c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n2ncnc(N)c12
• InChI: InChI=1S/C31H34ClF4N7O3/c1-16-19(6-8-22(25(16)32)40-28(44)41-23-13-18(31(34,35)36)5-7-21(23)33)20-14-24(43-26(20)27(37)38-15-39-43)17-9-11-42(12-10-17)29(45)46-30(2,3)4/h5-8,13-17,19H,9-12H2,1-4H3,(H2,37,38,39)(H2,40,41,44)
• InChIKey: FZJTZIBIEFOEFZ-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 126.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.10
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 163571073) is tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC1C(Cl)=C(NC(=O)Nc2cc(C(F)(F)F)ccc2F)C=CC1c1cc(C2CCN(C(=O)OC(C)(C)C)CC2)n2ncnc(N)c12.

What is the InChIKey of tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

The InChIKey is FZJTZIBIEFOEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF4N7O3/c1-16-19(6-8-22(25(16)32)40-28(44)41-23-13-18(31(34,35)36)5-7-21(23)33)20-14-24(43-26(20)27(37)38-15-39-43)17-9-11-42(12-10-17)29(45)46-30(2,3)4/h5-8,13-17,19H,9-12H2,1-4H3,(H2,37,38,39)(H2,40,41,44).

What are the key properties of tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 664.10 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-amino-5-[5-chloro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-6-methylcyclohexa-2,4-dien-1-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163571073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).