(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C25H20ClFN6O4 — CID 59460734

IUPAC(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12
InChIInChI=1S/C25H20ClFN6O4/c1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)31-23(35)21-9-20(32-25-29-11-30-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13/h2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,31,35)(H,36,37)/t19-/m0/s1
InChIKeySNKRALXEVOMEBJ-IBGZPJMESA-N
MW522.92 g/mol
LogP3.27
Rot. Bonds6

About (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59460734) has the molecular formula C25H20ClFN6O4 and a molecular weight of 522.92 g/mol. Its IUPAC name is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59460734
Molecular FormulaC25H20ClFN6O4
Molecular Weight522.92 g/mol
Exact Mass522.12
IUPAC Name(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12
InChIInChI=1S/C25H20ClFN6O4/c1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)31-23(35)21-9-20(32-25-29-11-30-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13/h2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,31,35)(H,36,37)/t19-/m0/s1
InChIKeySNKRALXEVOMEBJ-IBGZPJMESA-N
XLogP3.27
TPSA138.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59460734) is (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12.
What is the InChIKey of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is SNKRALXEVOMEBJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20ClFN6O4/c1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)31-23(35)21-9-20(32-25-29-11-30-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13/h2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,31,35)(H,36,37)/t19-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 522.92 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59460734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).