CID 169205988

C21H22B2Cl2N4O7 — CID 169205988

IUPAC—
SMILESClc1ccccc1.[B]C(O)(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C([B])(O)O
InChIInChI=1S/C15H17B2ClN4O7.C6H5Cl/c16-14(26,27)13(25,15(17,28)29)22-11-4-8(9(18)6-21-11)7-3-10(20-5-7)12(24)19-1-2-23;7-6-4-2-1-3-5-6/h3-6,20,23,25-29H,1-2H2,(H,19,24)(H,21,22);1-5H
InChIKeyQATCJDIKACINGF-UHFFFAOYSA-N
MW534.96 g/mol
LogP-0.49
Rot. Bonds8

About CID 169205988

CID 169205988 (PubChem CID 169205988) has the molecular formula C21H22B2Cl2N4O7 and a molecular weight of 534.96 g/mol.

Molecular Properties

Compound NameCID 169205988
PubChem CID169205988
Molecular FormulaC21H22B2Cl2N4O7
Molecular Weight534.96 g/mol
Exact Mass534.11
IUPAC Name—
SMILESClc1ccccc1.[B]C(O)(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C([B])(O)O
InChIInChI=1S/C15H17B2ClN4O7.C6H5Cl/c16-14(26,27)13(25,15(17,28)29)22-11-4-8(9(18)6-21-11)7-3-10(20-5-7)12(24)19-1-2-23;7-6-4-2-1-3-5-6/h3-6,20,23,25-29H,1-2H2,(H,19,24)(H,21,22);1-5H
InChIKeyQATCJDIKACINGF-UHFFFAOYSA-N
XLogP-0.49
TPSA191.19 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.96
LogP ≤ 5-0.49
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

chlorobenzene;4-[5-chloro-2-(2-hydroxypropan-2-ylamino)-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 169205974
CID 169205980
CID 169205980
4-[2-[[(2S)-butan-2-yl]amino]-5-methyl-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;chlorobenzene
CID 143141626
CID 169205976
CID 169205976
CID 169205902
CID 169205902
CID 169205888
CID 169205888
N-[(3-chlorophenyl)methyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 146270155
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
CID 152521388
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
CID 169206002
CID 169206002
CID 169205966
CID 169205966

Frequently Asked Questions

What is the IUPAC name of CID 169205988?
The IUPAC name of CID 169205988 (CID 169205988) is not available.
What is the SMILES notation for CID 169205988?
The canonical SMILES for CID 169205988 is Clc1ccccc1.[B]C(O)(O)C(O)(Nc1cc(-c2c[nH]c(C(=O)NCCO)c2)c(Cl)cn1)C([B])(O)O.
What is the InChIKey of CID 169205988?
The InChIKey is QATCJDIKACINGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17B2ClN4O7.C6H5Cl/c16-14(26,27)13(25,15(17,28)29)22-11-4-8(9(18)6-21-11)7-3-10(20-5-7)12(24)19-1-2-23;7-6-4-2-1-3-5-6/h3-6,20,23,25-29H,1-2H2,(H,19,24)(H,21,22);1-5H.
What are the key properties of CID 169205988?
CID 169205988 has a molecular weight of 534.96 g/mol, XLogP of -0.49, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169205988 is sourced from PubChem (CID 169205988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).