N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C26H23ClFN7O2 — CID 138516166

IUPACN-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H23ClFN7O2/c27-17-1-3-18(4-2-17)32-26(36)34-10-7-16(8-11-34)20-13-29-25(35-15-31-33-24(20)35)30-14-21-19-9-12-37-23(19)6-5-22(21)28/h1-7,13,15H,8-12,14H2,(H,29,30)(H,32,36)
InChIKeyBKTDHARXPONZLI-UHFFFAOYSA-N
MW519.97 g/mol
LogP4.78
Rot. Bonds5

About N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 138516166) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID138516166
Molecular FormulaC26H23ClFN7O2
Molecular Weight519.97 g/mol
Exact Mass519.16
IUPAC NameN-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C26H23ClFN7O2/c27-17-1-3-18(4-2-17)32-26(36)34-10-7-16(8-11-34)20-13-29-25(35-15-31-33-24(20)35)30-14-21-19-9-12-37-23(19)6-5-22(21)28/h1-7,13,15H,8-12,14H2,(H,29,30)(H,32,36)
InChIKeyBKTDHARXPONZLI-UHFFFAOYSA-N
XLogP4.78
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.97
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 138516166) is N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BKTDHARXPONZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/c27-17-1-3-18(4-2-17)32-26(36)34-10-7-16(8-11-34)20-13-29-25(35-15-31-33-24(20)35)30-14-21-19-9-12-37-23(19)6-5-22(21)28/h1-7,13,15H,8-12,14H2,(H,29,30)(H,32,36).
What are the key properties of N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 519.97 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 138516166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).