tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate

C26H32FN7O4 — CID 59460679

IUPACtert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C26H32FN7O4/c1-16-11-18(5-6-19(16)27)14-28-22(35)20-12-21(34-24(32-20)30-15-31-34)23(36)29-13-17-7-9-33(10-8-17)25(37)38-26(2,3)4/h5-6,11-12,15,17H,7-10,13-14H2,1-4H3,(H,28,35)(H,29,36)
InChIKeyMKJROPXYTFNEPU-UHFFFAOYSA-N
MW525.59 g/mol
LogP2.88
Rot. Bonds6

About tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 59460679) has the molecular formula C26H32FN7O4 and a molecular weight of 525.59 g/mol. Its IUPAC name is tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate
PubChem CID59460679
Molecular FormulaC26H32FN7O4
Molecular Weight525.59 g/mol
Exact Mass525.25
IUPAC Nametert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C26H32FN7O4/c1-16-11-18(5-6-19(16)27)14-28-22(35)20-12-21(34-24(32-20)30-15-31-34)23(36)29-13-17-7-9-33(10-8-17)25(37)38-26(2,3)4/h5-6,11-12,15,17H,7-10,13-14H2,1-4H3,(H,28,35)(H,29,36)
InChIKeyMKJROPXYTFNEPU-UHFFFAOYSA-N
XLogP2.88
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate (CID 59460679) is tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)n3ncnc3n2)ccc1F.
What is the InChIKey of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is MKJROPXYTFNEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O4/c1-16-11-18(5-6-19(16)27)14-28-22(35)20-12-21(34-24(32-20)30-15-31-34)23(36)29-13-17-7-9-33(10-8-17)25(37)38-26(2,3)4/h5-6,11-12,15,17H,7-10,13-14H2,1-4H3,(H,28,35)(H,29,36).
What are the key properties of tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 525.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59460679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).