7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H21FN6O3 — CID 59461884

IUPAC7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12
InChIInChI=1S/C25H21FN6O3/c1-14(33)16-4-8-19-17(10-16)5-9-20(19)30-24(35)22-11-21(31-25-28-13-29-32(22)25)23(34)27-12-15-2-6-18(26)7-3-15/h2-4,6-8,10-11,13,20H,5,9,12H2,1H3,(H,27,34)(H,30,35)/t20-/m0/s1
InChIKeyLPBALOXWJWTRMI-FQEVSTJZSA-N
MW472.48 g/mol
LogP2.81
Rot. Bonds6

About 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461884) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461884
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12
InChIInChI=1S/C25H21FN6O3/c1-14(33)16-4-8-19-17(10-16)5-9-20(19)30-24(35)22-11-21(31-25-28-13-29-32(22)25)23(34)27-12-15-2-6-18(26)7-3-15/h2-4,6-8,10-11,13,20H,5,9,12H2,1H3,(H,27,34)(H,30,35)/t20-/m0/s1
InChIKeyLPBALOXWJWTRMI-FQEVSTJZSA-N
XLogP2.81
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-fluoro-4-pyridinyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462126
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461920
methyl (1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 71173093
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-ethyl-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461260
(1S)-1-[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91606433
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
7-N-[(1S)-5-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462483
(1S)-1-[[5-[[4-fluoro-3-(trifluoromethoxy)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 90685400
5-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-[(1S)-4-methyl-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(1S)-4-methyl-5-(5-methylidene-2H-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91354943
4-[[(1S)-5-carboxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-2-carboxylic acid
CID 58686434
(1S)-1-[[2-(dimethylamino)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686572
7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
CID 161155857

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461884) is 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ncnn12.
What is the InChIKey of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is LPBALOXWJWTRMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-14(33)16-4-8-19-17(10-16)5-9-20(19)30-24(35)22-11-21(31-25-28-13-29-32(22)25)23(34)27-12-15-2-6-18(26)7-3-15/h2-4,6-8,10-11,13,20H,5,9,12H2,1H3,(H,27,34)(H,30,35)/t20-/m0/s1.
What are the key properties of 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 472.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-acetyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).