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

C21H21F4N7O4S — CID 59461136

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC[C@H]3CCN(S(=O)(=O)C(F)(F)F)C3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H21F4N7O4S/c1-12-6-13(2-3-15(12)22)8-26-18(33)16-7-17(32-20(30-16)28-11-29-32)19(34)27-9-14-4-5-31(10-14)37(35,36)21(23,24)25/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,26,33)(H,27,34)/t14-/m1/s1
InChIKeyMDANBJVOMDILSO-CQSZACIVSA-N
MW543.50 g/mol
LogP1.40
Rot. Bonds7

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

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461136) has the molecular formula C21H21F4N7O4S and a molecular weight of 543.50 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461136
Molecular FormulaC21H21F4N7O4S
Molecular Weight543.50 g/mol
Exact Mass543.13
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC[C@H]3CCN(S(=O)(=O)C(F)(F)F)C3)n3ncnc3n2)ccc1F
InChIInChI=1S/C21H21F4N7O4S/c1-12-6-13(2-3-15(12)22)8-26-18(33)16-7-17(32-20(30-16)28-11-29-32)19(34)27-9-14-4-5-31(10-14)37(35,36)21(23,24)25/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,26,33)(H,27,34)/t14-/m1/s1
InChIKeyMDANBJVOMDILSO-CQSZACIVSA-N
XLogP1.40
TPSA138.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461136) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[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-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC[C@H]3CCN(S(=O)(=O)C(F)(F)F)C3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MDANBJVOMDILSO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21F4N7O4S/c1-12-6-13(2-3-15(12)22)8-26-18(33)16-7-17(32-20(30-16)28-11-29-32)19(34)27-9-14-4-5-31(10-14)37(35,36)21(23,24)25/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,26,33)(H,27,34)/t14-/m1/s1.
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 543.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[(3R)-1-(trifluoromethylsulfonyl)pyrrolidin-3-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).