(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H24F2N6O5 — CID 25054574

IUPAC(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12
InChIInChI=1S/C27H24F2N6O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(39)40)34(12-24(36)37)11-16-9-22(33-27-31-13-32-35(16)27)25(38)30-10-15-2-6-20(28)21(29)8-15/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,30,38)(H,36,37)(H,39,40)/t23-/m0/s1
InChIKeyCVGWSKMIYVIYCQ-QHCPKHFHSA-N
MW550.52 g/mol
LogP2.91
Rot. Bonds9

About (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25054574) has the molecular formula C27H24F2N6O5 and a molecular weight of 550.52 g/mol. Its IUPAC name is (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25054574
Molecular FormulaC27H24F2N6O5
Molecular Weight550.52 g/mol
Exact Mass550.18
IUPAC Name(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12
InChIInChI=1S/C27H24F2N6O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(39)40)34(12-24(36)37)11-16-9-22(33-27-31-13-32-35(16)27)25(38)30-10-15-2-6-20(28)21(29)8-15/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,30,38)(H,36,37)(H,39,40)/t23-/m0/s1
InChIKeyCVGWSKMIYVIYCQ-QHCPKHFHSA-N
XLogP2.91
TPSA150.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]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-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25054574) is (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12.
What is the InChIKey of (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is CVGWSKMIYVIYCQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H24F2N6O5/c1-14-17-5-7-23(19(17)4-3-18(14)26(39)40)34(12-24(36)37)11-16-9-22(33-27-31-13-32-35(16)27)25(38)30-10-15-2-6-20(28)21(29)8-15/h2-4,6,8-9,13,23H,5,7,10-12H2,1H3,(H,30,38)(H,36,37)(H,39,40)/t23-/m0/s1.
What are the key properties of (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 550.52 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[carboxymethyl-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25054574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).