tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate

C30H39ClFN7O4S — CID 123940238

About tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate (PubChem CID 123940238) has the molecular formula C30H39ClFN7O4S and a molecular weight of 648.21 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate
• PubChem CID: 123940238
• Molecular Formula: C30H39ClFN7O4S
• Molecular Weight: 648.21 g/mol
• Exact Mass: 647.25
• IUPAC Name: tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate
• SMILES: C=C(C)C(C)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(S(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
• InChI: InChI=1S/C30H39ClFN7O4S/c1-17(2)30(6,32)21-15-20(34-27-35-26(33)36-37-27)16-22(31)25(21)18-8-9-24(23(14-18)42-7)44(41)38-19-10-12-39(13-11-19)28(40)43-29(3,4)5/h8-9,14-16,19,38H,1,10-13H2,2-7H3,(H4,33,34,35,36,37)
• InChIKey: WTWJDNLGLFEQEF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 147.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.21
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate (CID 123940238) is tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate is C=C(C)C(C)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(S(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1.

What is the InChIKey of tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate?

The InChIKey is WTWJDNLGLFEQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClFN7O4S/c1-17(2)30(6,32)21-15-20(34-27-35-26(33)36-37-27)16-22(31)25(21)18-8-9-24(23(14-18)42-7)44(41)38-19-10-12-39(13-11-19)28(40)43-29(3,4)5/h8-9,14-16,19,38H,1,10-13H2,2-7H3,(H4,33,34,35,36,37).

What are the key properties of tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate has a molecular weight of 648.21 g/mol, XLogP of 6.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-2-methoxyphenyl]sulfinylamino]piperidine-1-carboxylate is sourced from PubChem (CID 123940238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).