CID 176573619

C22H21F2N6OS- — CID 176573619

IUPAC—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1
InChIKeyJMVUJYGVTRJHNK-CYBMUJFWSA-N
MW455.51 g/mol
LogP5.25
Rot. Bonds5

About CID 176573619

CID 176573619 (PubChem CID 176573619) has the molecular formula C22H21F2N6OS- and a molecular weight of 455.51 g/mol.

Molecular Properties

Compound NameCID 176573619
PubChem CID176573619
Molecular FormulaC22H21F2N6OS-
Molecular Weight455.51 g/mol
Exact Mass455.15
IUPAC Name—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1
InChIInChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1
InChIKeyJMVUJYGVTRJHNK-CYBMUJFWSA-N
XLogP5.25
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 176573619 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 CID 176573619?
The IUPAC name of CID 176573619 (CID 176573619) is not available.
What is the SMILES notation for CID 176573619?
The canonical SMILES for CID 176573619 is [H]/N=[S-](=O)/[C@H](C)c1ccc(N2CCC(F)(F)C2)c(-c2cc3cc(-c4cn[nH]n4)ccc3[nH]2)c1.
What is the InChIKey of CID 176573619?
The InChIKey is JMVUJYGVTRJHNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21F2N6OS/c1-13(32(25)31)14-3-5-21(30-7-6-22(23,24)12-30)17(9-14)19-10-16-8-15(2-4-18(16)27-19)20-11-26-29-28-20/h2-5,8-11,13,25,27H,6-7,12H2,1H3,(H,26,28,29)/q-1/t13-/m1/s1.
What are the key properties of CID 176573619?
CID 176573619 has a molecular weight of 455.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176573619 is sourced from PubChem (CID 176573619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).