[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate

C29H21F3N5O5S- — CID 174465327

IUPAC[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCC(C=O)c4cc(-c5ccccc5CS(=O)[O-])ccc43)cc12
InChIInChI=1S/C29H22F3N5O5S/c30-29(31,32)26-13-24(37(34-26)19-6-8-25-22(12-19)27(33)35-42-25)28(39)36-10-9-17(14-38)21-11-16(5-7-23(21)36)20-4-2-1-3-18(20)15-43(40)41/h1-8,11-14,17H,9-10,15H2,(H2,33,35)(H,40,41)/p-1
InChIKeyGTNDDYATWPCYNQ-UHFFFAOYSA-M
MW608.58 g/mol
LogP4.99
Rot. Bonds6

About [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate

[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate (PubChem CID 174465327) has the molecular formula C29H21F3N5O5S- and a molecular weight of 608.58 g/mol. Its IUPAC name is [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate
PubChem CID174465327
Molecular FormulaC29H21F3N5O5S-
Molecular Weight608.58 g/mol
Exact Mass608.12
IUPAC Name[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCC(C=O)c4cc(-c5ccccc5CS(=O)[O-])ccc43)cc12
InChIInChI=1S/C29H22F3N5O5S/c30-29(31,32)26-13-24(37(34-26)19-6-8-25-22(12-19)27(33)35-42-25)28(39)36-10-9-17(14-38)21-11-16(5-7-23(21)36)20-4-2-1-3-18(20)15-43(40)41/h1-8,11-14,17H,9-10,15H2,(H2,33,35)(H,40,41)/p-1
InChIKeyGTNDDYATWPCYNQ-UHFFFAOYSA-M
XLogP4.99
TPSA147.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate?
The IUPAC name of [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate (CID 174465327) is [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate.
What is the SMILES notation for [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate?
The canonical SMILES for [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCC(C=O)c4cc(-c5ccccc5CS(=O)[O-])ccc43)cc12.
What is the InChIKey of [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate?
The InChIKey is GTNDDYATWPCYNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22F3N5O5S/c30-29(31,32)26-13-24(37(34-26)19-6-8-25-22(12-19)27(33)35-42-25)28(39)36-10-9-17(14-38)21-11-16(5-7-23(21)36)20-4-2-1-3-18(20)15-43(40)41/h1-8,11-14,17H,9-10,15H2,(H2,33,35)(H,40,41)/p-1.
What are the key properties of [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate?
[2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate has a molecular weight of 608.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-4-formyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174465327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).