2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid

C27H33F2N3O5S — CID 134407438

IUPAC2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(N)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)C(CC(F)F)C3
InChIInChI=1S/C27H33F2N3O5S/c1-14-9-20-24(18-8-7-16(30)10-21(18)37-27(3,4)5)19(12-23(33)34)15(2)25-26(20)31(14)13-17(11-22(28)29)32(25)38(6,35)36/h7-10,17,22H,11-13,30H2,1-6H3,(H,33,34)
InChIKeyBZWAFCOFFJWKSR-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.12
Rot. Bonds7

About 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid

2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid (PubChem CID 134407438) has the molecular formula C27H33F2N3O5S and a molecular weight of 549.64 g/mol. Its IUPAC name is 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid.

Molecular Properties

Compound Name2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid
PubChem CID134407438
Molecular FormulaC27H33F2N3O5S
Molecular Weight549.64 g/mol
Exact Mass549.21
IUPAC Name2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(N)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)C(CC(F)F)C3
InChIInChI=1S/C27H33F2N3O5S/c1-14-9-20-24(18-8-7-16(30)10-21(18)37-27(3,4)5)19(12-23(33)34)15(2)25-26(20)31(14)13-17(11-22(28)29)32(25)38(6,35)36/h7-10,17,22H,11-13,30H2,1-6H3,(H,33,34)
InChIKeyBZWAFCOFFJWKSR-UHFFFAOYSA-N
XLogP5.12
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid?
The IUPAC name of 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid (CID 134407438) is 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid.
What is the SMILES notation for 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid?
The canonical SMILES for 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(N)cc2OC(C)(C)C)c2cc(C)n3c2c1N(S(C)(=O)=O)C(CC(F)F)C3.
What is the InChIKey of 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid?
The InChIKey is BZWAFCOFFJWKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O5S/c1-14-9-20-24(18-8-7-16(30)10-21(18)37-27(3,4)5)19(12-23(33)34)15(2)25-26(20)31(14)13-17(11-22(28)29)32(25)38(6,35)36/h7-10,17,22H,11-13,30H2,1-6H3,(H,33,34).
What are the key properties of 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid?
2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid has a molecular weight of 549.64 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-amino-2-[(2-methylpropan-2-yl)oxy]phenyl]-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]acetic acid is sourced from PubChem (CID 134407438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).