prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C29H30F4N6O4 — CID 143342690

IUPACprop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C(F)(F)F)c3)nc3ncnn23)C1C
InChIInChI=1S/C29H30F4N6O4/c1-3-10-43-27(42)18-5-6-19-17(15(18)2)7-9-22(19)37-26(41)24-12-23(38-28-35-14-36-39(24)28)25(40)34-13-16-4-8-21(30)20(11-16)29(31,32)33/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,34,40)(H,37,41)/t15?,17?,18-,19?,22-/m0/s1
InChIKeyCBMAFOOQBGRITR-OPQBOXTNSA-N
MW602.59 g/mol
LogP4.11
Rot. Bonds8

About prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 143342690) has the molecular formula C29H30F4N6O4 and a molecular weight of 602.59 g/mol. Its IUPAC name is prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
PubChem CID143342690
Molecular FormulaC29H30F4N6O4
Molecular Weight602.59 g/mol
Exact Mass602.23
IUPAC Nameprop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C(F)(F)F)c3)nc3ncnn23)C1C
InChIInChI=1S/C29H30F4N6O4/c1-3-10-43-27(42)18-5-6-19-17(15(18)2)7-9-22(19)37-26(41)24-12-23(38-28-35-14-36-39(24)28)25(40)34-13-16-4-8-21(30)20(11-16)29(31,32)33/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,34,40)(H,37,41)/t15?,17?,18-,19?,22-/m0/s1
InChIKeyCBMAFOOQBGRITR-OPQBOXTNSA-N
XLogP4.11
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.59
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 143342690) is prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is C=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(C(F)(F)F)c3)nc3ncnn23)C1C.
What is the InChIKey of prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The InChIKey is CBMAFOOQBGRITR-OPQBOXTNSA-N. The full InChI is InChI=1S/C29H30F4N6O4/c1-3-10-43-27(42)18-5-6-19-17(15(18)2)7-9-22(19)37-26(41)24-12-23(38-28-35-14-36-39(24)28)25(40)34-13-16-4-8-21(30)20(11-16)29(31,32)33/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,34,40)(H,37,41)/t15?,17?,18-,19?,22-/m0/s1.
What are the key properties of prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 602.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143342690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).