prop-2-enyl (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-carboxylate

C29H24F2N6O6 — CID 59460873

IUPACprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12
InChIInChI=1S/C29H24F2N6O6/c1-3-10-41-27(40)18-5-6-19-17(15(18)2)7-8-20(19)35-26(39)22-12-21(36-28-33-14-34-37(22)28)25(38)32-13-16-4-9-23-24(11-16)43-29(30,31)42-23/h3-6,9,11-12,14,20H,1,7-8,10,13H2,2H3,(H,32,38)(H,35,39)/t20-/m0/s1
InChIKeyGJQIBWBBULECJV-FQEVSTJZSA-N
MW590.54 g/mol
LogP3.44
Rot. Bonds8

About prop-2-enyl (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-carboxylate

prop-2-enyl (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-carboxylate (PubChem CID 59460873) has the molecular formula C29H24F2N6O6 and a molecular weight of 590.54 g/mol. Its IUPAC name is prop-2-enyl (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-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (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-carboxylate
PubChem CID59460873
Molecular FormulaC29H24F2N6O6
Molecular Weight590.54 g/mol
Exact Mass590.17
IUPAC Nameprop-2-enyl (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-carboxylate
SMILESC=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12
InChIInChI=1S/C29H24F2N6O6/c1-3-10-41-27(40)18-5-6-19-17(15(18)2)7-8-20(19)35-26(39)22-12-21(36-28-33-14-34-37(22)28)25(38)32-13-16-4-9-23-24(11-16)43-29(30,31)42-23/h3-6,9,11-12,14,20H,1,7-8,10,13H2,2H3,(H,32,38)(H,35,39)/t20-/m0/s1
InChIKeyGJQIBWBBULECJV-FQEVSTJZSA-N
XLogP3.44
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (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-carboxylate?
The IUPAC name of prop-2-enyl (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-carboxylate (CID 59460873) is prop-2-enyl (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-carboxylate.
What is the SMILES notation for prop-2-enyl (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-carboxylate?
The canonical SMILES for prop-2-enyl (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-carboxylate is C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)O3)nc2ncnn12.
What is the InChIKey of prop-2-enyl (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-carboxylate?
The InChIKey is GJQIBWBBULECJV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24F2N6O6/c1-3-10-41-27(40)18-5-6-19-17(15(18)2)7-8-20(19)35-26(39)22-12-21(36-28-33-14-34-37(22)28)25(38)32-13-16-4-9-23-24(11-16)43-29(30,31)42-23/h3-6,9,11-12,14,20H,1,7-8,10,13H2,2H3,(H,32,38)(H,35,39)/t20-/m0/s1.
What are the key properties of prop-2-enyl (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-carboxylate?
prop-2-enyl (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-carboxylate has a molecular weight of 590.54 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (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-carboxylate is sourced from PubChem (CID 59460873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).