prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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

C28H30F2N6O4 — CID 143342500

IUPACprop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)C1C
InChIInChI=1S/C28H30F2N6O4/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-22(19)34-26(38)24-12-23(35-28-32-14-33-36(24)28)25(37)31-13-16-4-8-20(29)21(30)11-16/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,31,37)(H,34,38)/t15?,17?,18?,19?,22-/m0/s1
InChIKeyUOSCZWSBHWWSHG-FMVOGMCVSA-N
MW552.58 g/mol
LogP3.23
Rot. Bonds8

About prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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 143342500) has the molecular formula C28H30F2N6O4 and a molecular weight of 552.58 g/mol. Its IUPAC name is prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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 CID143342500
Molecular FormulaC28H30F2N6O4
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Nameprop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)C1C
InChIInChI=1S/C28H30F2N6O4/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-22(19)34-26(38)24-12-23(35-28-32-14-33-36(24)28)25(37)31-13-16-4-8-20(29)21(30)11-16/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,31,37)(H,34,38)/t15?,17?,18?,19?,22-/m0/s1
InChIKeyUOSCZWSBHWWSHG-FMVOGMCVSA-N
XLogP3.23
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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 143342500) is prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc(F)c(F)c3)nc3ncnn23)C1C.
What is the InChIKey of prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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 UOSCZWSBHWWSHG-FMVOGMCVSA-N. The full InChI is InChI=1S/C28H30F2N6O4/c1-3-10-40-27(39)18-5-6-19-17(15(18)2)7-9-22(19)34-26(38)24-12-23(35-28-32-14-33-36(24)28)25(37)31-13-16-4-8-20(29)21(30)11-16/h3-4,8,11-12,14-15,17-19,22H,1,5-7,9-10,13H2,2H3,(H,31,37)(H,34,38)/t15?,17?,18?,19?,22-/m0/s1.
What are the key properties of prop-2-enyl (1S)-1-[[5-[(3,4-difluorophenyl)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)-1-[[5-[(3,4-difluorophenyl)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 552.58 g/mol, XLogP of 3.23, 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)-1-[[5-[(3,4-difluorophenyl)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 143342500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).