5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C20H22FN7O2 — CID 71173091

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCNC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C20H22FN7O2/c1-12-6-13(2-3-15(12)21)9-23-18(29)16-7-17(28-20(27-16)25-11-26-28)19(30)24-10-14-4-5-22-8-14/h2-3,6-7,11,14,22H,4-5,8-10H2,1H3,(H,23,29)(H,24,30)
InChIKeyMOFQKXZBEKOTTO-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.84
Rot. Bonds6

About 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 71173091) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID71173091
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCC3CCNC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C20H22FN7O2/c1-12-6-13(2-3-15(12)21)9-23-18(29)16-7-17(28-20(27-16)25-11-26-28)19(30)24-10-14-4-5-22-8-14/h2-3,6-7,11,14,22H,4-5,8-10H2,1H3,(H,23,29)(H,24,30)
InChIKeyMOFQKXZBEKOTTO-UHFFFAOYSA-N
XLogP0.84
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 71173091) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCNC3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MOFQKXZBEKOTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-12-6-13(2-3-15(12)21)9-23-18(29)16-7-17(28-20(27-16)25-11-26-28)19(30)24-10-14-4-5-22-8-14/h2-3,6-7,11,14,22H,4-5,8-10H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 411.44 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 71173091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).