2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C26H29ClF2N2O5S — CID 134407332

IUPAC2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](C(F)F)C3
InChIInChI=1S/C26H29ClF2N2O5S/c1-13-9-18-22(16-8-7-15(27)10-20(16)36-26(3,4)5)17(11-21(32)33)14(2)23-24(18)30(13)12-19(25(28)29)31(23)37(6,34)35/h7-10,19,25H,11-12H2,1-6H3,(H,32,33)/t19-/m1/s1
InChIKeyZRXKLDPQNHVDAG-LJQANCHMSA-N
MW555.04 g/mol
LogP5.80
Rot. Bonds6

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

2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407332) has the molecular formula C26H29ClF2N2O5S and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407332
Molecular FormulaC26H29ClF2N2O5S
Molecular Weight555.04 g/mol
Exact Mass554.15
IUPAC Name2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](C(F)F)C3
InChIInChI=1S/C26H29ClF2N2O5S/c1-13-9-18-22(16-8-7-15(27)10-20(16)36-26(3,4)5)17(11-21(32)33)14(2)23-24(18)30(13)12-19(25(28)29)31(23)37(6,34)35/h7-10,19,25H,11-12H2,1-6H3,(H,32,33)/t19-/m1/s1
InChIKeyZRXKLDPQNHVDAG-LJQANCHMSA-N
XLogP5.80
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.04
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407332) is 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)[C@@H](C(F)F)C3.
What is the InChIKey of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is ZRXKLDPQNHVDAG-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29ClF2N2O5S/c1-13-9-18-22(16-8-7-15(27)10-20(16)36-26(3,4)5)17(11-21(32)33)14(2)23-24(18)30(13)12-19(25(28)29)31(23)37(6,34)35/h7-10,19,25H,11-12H2,1-6H3,(H,32,33)/t19-/m1/s1.
What are the key properties of 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 555.04 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).