CID 169205888

C21H19B2Cl2FN4O7 — CID 169205888

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(O)(O)O
InChIInChI=1S/C21H19B2Cl2FN4O7/c22-20(23,34)19(33,21(35,36)37)30-17-5-11(13(25)7-28-17)10-4-15(27-6-10)18(32)29-16(8-31)9-1-2-14(26)12(24)3-9/h1-7,16,27,31,33-37H,8H2,(H,28,30)(H,29,32)/t16-,19?/m1/s1
InChIKeyMFEZKQFPIQEAEZ-VTBWFHPJSA-N
MW550.93 g/mol
LogP-0.30
Rot. Bonds9

About CID 169205888

CID 169205888 (PubChem CID 169205888) has the molecular formula C21H19B2Cl2FN4O7 and a molecular weight of 550.93 g/mol.

Molecular Properties

Compound NameCID 169205888
PubChem CID169205888
Molecular FormulaC21H19B2Cl2FN4O7
Molecular Weight550.93 g/mol
Exact Mass550.08
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(O)(O)O
InChIInChI=1S/C21H19B2Cl2FN4O7/c22-20(23,34)19(33,21(35,36)37)30-17-5-11(13(25)7-28-17)10-4-15(27-6-10)18(32)29-16(8-31)9-1-2-14(26)12(24)3-9/h1-7,16,27,31,33-37H,8H2,(H,28,30)(H,29,32)/t16-,19?/m1/s1
InChIKeyMFEZKQFPIQEAEZ-VTBWFHPJSA-N
XLogP-0.30
TPSA191.19 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.93
LogP ≤ 5-0.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 169205976
CID 169205976
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
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
CID 169205988
CID 169205988
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 169205888?
The IUPAC name of CID 169205888 (CID 169205888) is not available.
What is the SMILES notation for CID 169205888?
The canonical SMILES for CID 169205888 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(O)(O)O.
What is the InChIKey of CID 169205888?
The InChIKey is MFEZKQFPIQEAEZ-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H19B2Cl2FN4O7/c22-20(23,34)19(33,21(35,36)37)30-17-5-11(13(25)7-28-17)10-4-15(27-6-10)18(32)29-16(8-31)9-1-2-14(26)12(24)3-9/h1-7,16,27,31,33-37H,8H2,(H,28,30)(H,29,32)/t16-,19?/m1/s1.
What are the key properties of CID 169205888?
CID 169205888 has a molecular weight of 550.93 g/mol, XLogP of -0.30, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205888 is sourced from PubChem (CID 169205888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).