N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide

C24H30FN7O2 — CID 138516126

IUPACN-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H30FN7O2/c1-24(2,3)29-23(33)31-9-6-15(7-10-31)17-12-26-22(32-14-28-30-21(17)32)27-13-18-16-8-11-34-20(16)5-4-19(18)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyVYUUBEDLACJZLJ-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.50
Rot. Bonds4

About N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide

N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide (PubChem CID 138516126) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide
PubChem CID138516126
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC NameN-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C24H30FN7O2/c1-24(2,3)29-23(33)31-9-6-15(7-10-31)17-12-26-22(32-14-28-30-21(17)32)27-13-18-16-8-11-34-20(16)5-4-19(18)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyVYUUBEDLACJZLJ-UHFFFAOYSA-N
XLogP3.50
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide (CID 138516126) is N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide is CC(C)(C)NC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide?
The InChIKey is VYUUBEDLACJZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-24(2,3)29-23(33)31-9-6-15(7-10-31)17-12-26-22(32-14-28-30-21(17)32)27-13-18-16-8-11-34-20(16)5-4-19(18)25/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,26,27)(H,29,33).
What are the key properties of N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide?
N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide has a molecular weight of 467.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]piperidine-1-carboxamide is sourced from PubChem (CID 138516126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).