TWFKFVHSXJKVJU-SAIQOWAYSA-N

C33H46Cl2FN5O10S — CID 86672600

IUPAC—
SMILESCC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.O.O=S(=O)(O)O
InChIInChI=1S/C30H34Cl2FN5O4.C3H8O.H2O4S.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;1-5(2,3)4;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;(H2,1,2,3,4);1H2/t16-,20+,21+,23-,30-;;;/m1.../s1
InChIKeyTWFKFVHSXJKVJU-SAIQOWAYSA-N
MW794.73 g/mol
LogP2.87
Rot. Bonds4

About TWFKFVHSXJKVJU-SAIQOWAYSA-N

TWFKFVHSXJKVJU-SAIQOWAYSA-N (PubChem CID 86672600) has the molecular formula C33H46Cl2FN5O10S and a molecular weight of 794.73 g/mol.

Molecular Properties

Compound NameTWFKFVHSXJKVJU-SAIQOWAYSA-N
PubChem CID86672600
Molecular FormulaC33H46Cl2FN5O10S
Molecular Weight794.73 g/mol
Exact Mass793.23
IUPAC Name—
SMILESCC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.O.O=S(=O)(O)O
InChIInChI=1S/C30H34Cl2FN5O4.C3H8O.H2O4S.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;1-5(2,3)4;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;(H2,1,2,3,4);1H2/t16-,20+,21+,23-,30-;;;/m1.../s1
InChIKeyTWFKFVHSXJKVJU-SAIQOWAYSA-N
XLogP2.87
TPSA261.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.73
LogP ≤ 52.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze TWFKFVHSXJKVJU-SAIQOWAYSA-N with MolForge

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

Launch Full Analysis

Related Compounds

LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
SCHEMBL13276036
CID 86672602
CID 141460490
CID 141460490
Milademetan HCl
CID 89051342
CID 158882029
CID 158882029
CID 88931753
CID 88931753
CID 89051432
CID 89051432
CID 89051605
CID 89051605
CID 134289670
CID 134289670
CID 89051519
CID 89051519
CID 89051507
CID 89051507
CID 166753026
CID 166753026

Frequently Asked Questions

What is the IUPAC name of TWFKFVHSXJKVJU-SAIQOWAYSA-N?
The IUPAC name of TWFKFVHSXJKVJU-SAIQOWAYSA-N (CID 86672600) is not available.
What is the SMILES notation for TWFKFVHSXJKVJU-SAIQOWAYSA-N?
The canonical SMILES for TWFKFVHSXJKVJU-SAIQOWAYSA-N is CC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.O.O=S(=O)(O)O.
What is the InChIKey of TWFKFVHSXJKVJU-SAIQOWAYSA-N?
The InChIKey is TWFKFVHSXJKVJU-SAIQOWAYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.C3H8O.H2O4S.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;1-5(2,3)4;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;(H2,1,2,3,4);1H2/t16-,20+,21+,23-,30-;;;/m1.../s1.
What are the key properties of TWFKFVHSXJKVJU-SAIQOWAYSA-N?
TWFKFVHSXJKVJU-SAIQOWAYSA-N has a molecular weight of 794.73 g/mol, XLogP of 2.87, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for TWFKFVHSXJKVJU-SAIQOWAYSA-N is sourced from PubChem (CID 86672600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).