N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

C18H13ClFN7O2S — CID 24989466

IUPACN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)cc1F
InChIInChI=1S/C18H13ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9H,7H2,(H,22,28)(H2,21,23,29)
InChIKeyKSGPQKDDCHVRJN-UHFFFAOYSA-N
MW445.87 g/mol
LogP2.18
Rot. Bonds5

About N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 24989466) has the molecular formula C18H13ClFN7O2S and a molecular weight of 445.87 g/mol. Its IUPAC name is N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID24989466
Molecular FormulaC18H13ClFN7O2S
Molecular Weight445.87 g/mol
Exact Mass445.05
IUPAC NameN-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nc(=O)n(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)cc1F
InChIInChI=1S/C18H13ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9H,7H2,(H,22,28)(H2,21,23,29)
InChIKeyKSGPQKDDCHVRJN-UHFFFAOYSA-N
XLogP2.18
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 24989466) is N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is Nc1nc(=O)n(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)cc1F.
What is the InChIKey of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is KSGPQKDDCHVRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN7O2S/c19-15-6-5-14(30-15)17(28)22-7-10-8-27(25-24-10)12-3-1-11(2-4-12)26-9-13(20)16(21)23-18(26)29/h1-6,8-9H,7H2,(H,22,28)(H2,21,23,29).
What are the key properties of N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 445.87 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)phenyl]triazol-4-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 24989466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).