CID 169205976

C21H18B3Cl2FN4O6 — CID 169205976

IUPAC—
SMILES[B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)c(Cl)cn1)C([B])(O)O
InChIInChI=1S/C21H18B3Cl2FN4O6/c22-20(23,35)19(34,21(24,36)37)31-17-5-11(13(26)7-29-17)10-4-15(28-6-10)18(33)30-16(8-32)9-1-2-14(27)12(25)3-9/h1-7,16,28,32,34-37H,8H2,(H,29,31)(H,30,33)/t16-,19?/m1/s1
InChIKeyFCZOTAFGSHGFBE-VTBWFHPJSA-N
MW544.74 g/mol
LogP-0.12
Rot. Bonds9

About CID 169205976

CID 169205976 (PubChem CID 169205976) has the molecular formula C21H18B3Cl2FN4O6 and a molecular weight of 544.74 g/mol.

Molecular Properties

Compound NameCID 169205976
PubChem CID169205976
Molecular FormulaC21H18B3Cl2FN4O6
Molecular Weight544.74 g/mol
Exact Mass544.09
IUPAC Name—
SMILES[B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)c(Cl)cn1)C([B])(O)O
InChIInChI=1S/C21H18B3Cl2FN4O6/c22-20(23,35)19(34,21(24,36)37)31-17-5-11(13(26)7-29-17)10-4-15(28-6-10)18(33)30-16(8-32)9-1-2-14(27)12(25)3-9/h1-7,16,28,32,34-37H,8H2,(H,29,31)(H,30,33)/t16-,19?/m1/s1
InChIKeyFCZOTAFGSHGFBE-VTBWFHPJSA-N
XLogP-0.12
TPSA170.96 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 5-0.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 169205976 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

CID 169205888
CID 169205888
CID 169205902
CID 169205902
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
CID 169206002
CID 169206002
CID 169205966
CID 169205966
CID 169205988
CID 169205988
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
CID 118879872
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610475
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(1,1,1,2-tetradeuteriopropan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 176610459
4-[5-chloro-2-(1,2-dideuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610472
4-[5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-2-hydroxy-1-(6-oxo-1H-pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 176610447

Frequently Asked Questions

What is the IUPAC name of CID 169205976?
The IUPAC name of CID 169205976 (CID 169205976) is not available.
What is the SMILES notation for CID 169205976?
The canonical SMILES for CID 169205976 is [B]C([B])(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3ccc(F)c(Cl)c3)c2)c(Cl)cn1)C([B])(O)O.
What is the InChIKey of CID 169205976?
The InChIKey is FCZOTAFGSHGFBE-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H18B3Cl2FN4O6/c22-20(23,35)19(34,21(24,36)37)31-17-5-11(13(26)7-29-17)10-4-15(28-6-10)18(33)30-16(8-32)9-1-2-14(27)12(25)3-9/h1-7,16,28,32,34-37H,8H2,(H,29,31)(H,30,33)/t16-,19?/m1/s1.
What are the key properties of CID 169205976?
CID 169205976 has a molecular weight of 544.74 g/mol, XLogP of -0.12, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205976 is sourced from PubChem (CID 169205976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).