methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate

C29H41F2N5O3S — CID 122668251

IUPACmethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C29H41F2N5O3S/c1-17(2)26-34-33-18(3)36(26)22-15-20-5-6-21(16-22)35(20)14-11-23(24-7-8-25(40-24)28(38)39-4)32-27(37)19-9-12-29(30,31)13-10-19/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,32,37)/t20-,21+,22?,23-/m0/s1
InChIKeyUPSJYIZPHQXFJL-KORDQABASA-N
MW577.74 g/mol
LogP5.80
Rot. Bonds9

About methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate

methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate (PubChem CID 122668251) has the molecular formula C29H41F2N5O3S and a molecular weight of 577.74 g/mol. Its IUPAC name is methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate
PubChem CID122668251
Molecular FormulaC29H41F2N5O3S
Molecular Weight577.74 g/mol
Exact Mass577.29
IUPAC Namemethyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIInChI=1S/C29H41F2N5O3S/c1-17(2)26-34-33-18(3)36(26)22-15-20-5-6-21(16-22)35(20)14-11-23(24-7-8-25(40-24)28(38)39-4)32-27(37)19-9-12-29(30,31)13-10-19/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,32,37)/t20-,21+,22?,23-/m0/s1
InChIKeyUPSJYIZPHQXFJL-KORDQABASA-N
XLogP5.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate (CID 122668251) is methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc([C@H](CCN2[C@@H]3CC[C@H]2CC(n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1.
What is the InChIKey of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate?
The InChIKey is UPSJYIZPHQXFJL-KORDQABASA-N. The full InChI is InChI=1S/C29H41F2N5O3S/c1-17(2)26-34-33-18(3)36(26)22-15-20-5-6-21(16-22)35(20)14-11-23(24-7-8-25(40-24)28(38)39-4)32-27(37)19-9-12-29(30,31)13-10-19/h7-8,17,19-23H,5-6,9-16H2,1-4H3,(H,32,37)/t20-,21+,22?,23-/m0/s1.
What are the key properties of methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate?
methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate has a molecular weight of 577.74 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 122668251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).