(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H31ClF2N2O5S — CID 134606689

IUPAC(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CC(F)F)C3
InChIInChI=1S/C27H31ClF2N2O5S/c1-14-11-19-22(16-7-9-17(28)10-8-16)21(25(26(33)34)37-27(3,4)5)15(2)23-24(19)31(14)13-18(12-20(29)30)32(23)38(6,35)36/h7-11,18,20,25H,12-13H2,1-6H3,(H,33,34)/t18-,25-/m0/s1
InChIKeyRHFOXZIZRGFTMT-BVZFJXPGSA-N
MW569.07 g/mol
LogP6.32
Rot. Bonds7

About (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134606689) has the molecular formula C27H31ClF2N2O5S and a molecular weight of 569.07 g/mol. Its IUPAC name is (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134606689
Molecular FormulaC27H31ClF2N2O5S
Molecular Weight569.07 g/mol
Exact Mass568.16
IUPAC Name(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CC(F)F)C3
InChIInChI=1S/C27H31ClF2N2O5S/c1-14-11-19-22(16-7-9-17(28)10-8-16)21(25(26(33)34)37-27(3,4)5)15(2)23-24(19)31(14)13-18(12-20(29)30)32(23)38(6,35)36/h7-11,18,20,25H,12-13H2,1-6H3,(H,33,34)/t18-,25-/m0/s1
InChIKeyRHFOXZIZRGFTMT-BVZFJXPGSA-N
XLogP6.32
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.07
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134606689) is (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](CC(F)F)C3.
What is the InChIKey of (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is RHFOXZIZRGFTMT-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H31ClF2N2O5S/c1-14-11-19-22(16-7-9-17(28)10-8-16)21(25(26(33)34)37-27(3,4)5)15(2)23-24(19)31(14)13-18(12-20(29)30)32(23)38(6,35)36/h7-11,18,20,25H,12-13H2,1-6H3,(H,33,34)/t18-,25-/m0/s1.
What are the key properties of (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 569.07 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10S)-5-(4-chlorophenyl)-10-(2,2-difluoroethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134606689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).