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

C26H20F2N6O6 — CID 59460604

IUPAC(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12
InChIInChI=1S/C26H20F2N6O6/c1-12-14-5-6-17(16(14)4-3-15(12)24(37)38)32-23(36)19-9-18(33-25-30-11-31-34(19)25)22(35)29-10-13-2-7-20-21(8-13)40-26(27,28)39-20/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,35)(H,32,36)(H,37,38)/t17-/m0/s1
InChIKeyBXPCYJLOQNAIAG-KRWDZBQOSA-N
MW550.48 g/mol
LogP2.80
Rot. Bonds6

About (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59460604) has the molecular formula C26H20F2N6O6 and a molecular weight of 550.48 g/mol. Its IUPAC name is (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID59460604
Molecular FormulaC26H20F2N6O6
Molecular Weight550.48 g/mol
Exact Mass550.14
IUPAC Name(1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12
InChIInChI=1S/C26H20F2N6O6/c1-12-14-5-6-17(16(14)4-3-15(12)24(37)38)32-23(36)19-9-18(33-25-30-11-31-34(19)25)22(35)29-10-13-2-7-20-21(8-13)40-26(27,28)39-20/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,35)(H,32,36)(H,37,38)/t17-/m0/s1
InChIKeyBXPCYJLOQNAIAG-KRWDZBQOSA-N
XLogP2.80
TPSA157.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59460604) is (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)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)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12.
What is the InChIKey of (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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 BXPCYJLOQNAIAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H20F2N6O6/c1-12-14-5-6-17(16(14)4-3-15(12)24(37)38)32-23(36)19-9-18(33-25-30-11-31-34(19)25)22(35)29-10-13-2-7-20-21(8-13)40-26(27,28)39-20/h2-4,7-9,11,17H,5-6,10H2,1H3,(H,29,35)(H,32,36)(H,37,38)/t17-/m0/s1.
What are the key properties of (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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-[(2,2-difluoro-1,3-benzodioxol-5-yl)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 550.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(2,2-difluoro-1,3-benzodioxol-5-yl)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 59460604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).