N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C21H18FN7O3 — CID 154806982

IUPACN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)NC3CCc4nnc(-c5ccc(F)cc5)n4C3)cnc21
InChIInChI=1S/C21H18FN7O3/c1-28-18-15(20(31)25-21(28)32)8-12(9-23-18)19(30)24-14-6-7-16-26-27-17(29(16)10-14)11-2-4-13(22)5-3-11/h2-5,8-9,14H,6-7,10H2,1H3,(H,24,30)(H,25,31,32)
InChIKeyYXJBMAPIJYOFHM-UHFFFAOYSA-N
MW435.42 g/mol
LogP0.76
Rot. Bonds3

About N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 154806982) has the molecular formula C21H18FN7O3 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID154806982
Molecular FormulaC21H18FN7O3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC NameN-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)[nH]c(=O)c2cc(C(=O)NC3CCc4nnc(-c5ccc(F)cc5)n4C3)cnc21
InChIInChI=1S/C21H18FN7O3/c1-28-18-15(20(31)25-21(28)32)8-12(9-23-18)19(30)24-14-6-7-16-26-27-17(29(16)10-14)11-2-4-13(22)5-3-11/h2-5,8-9,14H,6-7,10H2,1H3,(H,24,30)(H,25,31,32)
InChIKeyYXJBMAPIJYOFHM-UHFFFAOYSA-N
XLogP0.76
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 154806982) is N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)[nH]c(=O)c2cc(C(=O)NC3CCc4nnc(-c5ccc(F)cc5)n4C3)cnc21.
What is the InChIKey of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is YXJBMAPIJYOFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN7O3/c1-28-18-15(20(31)25-21(28)32)8-12(9-23-18)19(30)24-14-6-7-16-26-27-17(29(16)10-14)11-2-4-13(22)5-3-11/h2-5,8-9,14H,6-7,10H2,1H3,(H,24,30)(H,25,31,32).
What are the key properties of N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 435.42 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 154806982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).