CID 169205980

C15H18BClN4O7 — CID 169205980

IUPAC—
SMILES[B]C(O)(O)C(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C(O)(O)O
InChIInChI=1S/C15H18BClN4O7/c16-14(24,25)13(15(26,27)28)21-11-4-8(9(17)6-20-11)7-3-10(19-5-7)12(23)18-1-2-22/h3-6,13,19,22,24-28H,1-2H2,(H,18,23)(H,20,21)
InChIKeyAGKXCIQFVKTSCA-UHFFFAOYSA-N
MW412.60 g/mol
LogP-2.33
Rot. Bonds8

About CID 169205980

CID 169205980 (PubChem CID 169205980) has the molecular formula C15H18BClN4O7 and a molecular weight of 412.60 g/mol.

Molecular Properties

Compound NameCID 169205980
PubChem CID169205980
Molecular FormulaC15H18BClN4O7
Molecular Weight412.60 g/mol
Exact Mass412.10
IUPAC Name—
SMILES[B]C(O)(O)C(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C(O)(O)O
InChIInChI=1S/C15H18BClN4O7/c16-14(24,25)13(15(26,27)28)21-11-4-8(9(17)6-20-11)7-3-10(19-5-7)12(23)18-1-2-22/h3-6,13,19,22,24-28H,1-2H2,(H,18,23)(H,20,21)
InChIKeyAGKXCIQFVKTSCA-UHFFFAOYSA-N
XLogP-2.33
TPSA191.19 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 5-2.33
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'}

Analyze CID 169205980 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 169205988
CID 169205988
chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 169205974
4-[2-[[(2S)-butan-2-yl]amino]-5-methyl-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;chlorobenzene
CID 143141626
N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 146270155
4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610475
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 169205888
CID 169205888
CID 169205976
CID 169205976
CID 169205966
CID 169205966
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 169205980?
The IUPAC name of CID 169205980 (CID 169205980) is not available.
What is the SMILES notation for CID 169205980?
The canonical SMILES for CID 169205980 is [B]C(O)(O)C(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C(O)(O)O.
What is the InChIKey of CID 169205980?
The InChIKey is AGKXCIQFVKTSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BClN4O7/c16-14(24,25)13(15(26,27)28)21-11-4-8(9(17)6-20-11)7-3-10(19-5-7)12(23)18-1-2-22/h3-6,13,19,22,24-28H,1-2H2,(H,18,23)(H,20,21).
What are the key properties of CID 169205980?
CID 169205980 has a molecular weight of 412.60 g/mol, XLogP of -2.33, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205980 is sourced from PubChem (CID 169205980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).