CID 171654567

C25H31BN7O4 — CID 171654567

IUPAC—
SMILESC[B]C(=O)Nc1cccc(NCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3ccc(C)cc3)c2)n1
InChIInChI=1S/C25H31BN7O4/c1-18-7-9-20(10-8-18)37-14-13-32(3)24(35)17-33-16-19(15-28-33)29-23(34)11-12-27-21-5-4-6-22(30-21)31-25(36)26-2/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,34)(H2,27,30,31,36)
InChIKeyGWQRMVFIQKKLOH-UHFFFAOYSA-N
MW504.38 g/mol
LogP2.85
Rot. Bonds13

About CID 171654567

CID 171654567 (PubChem CID 171654567) has the molecular formula C25H31BN7O4 and a molecular weight of 504.38 g/mol.

Molecular Properties

Compound NameCID 171654567
PubChem CID171654567
Molecular FormulaC25H31BN7O4
Molecular Weight504.38 g/mol
Exact Mass504.25
IUPAC Name—
SMILESC[B]C(=O)Nc1cccc(NCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3ccc(C)cc3)c2)n1
InChIInChI=1S/C25H31BN7O4/c1-18-7-9-20(10-8-18)37-14-13-32(3)24(35)17-33-16-19(15-28-33)29-23(34)11-12-27-21-5-4-6-22(30-21)31-25(36)26-2/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,34)(H2,27,30,31,36)
InChIKeyGWQRMVFIQKKLOH-UHFFFAOYSA-N
XLogP2.85
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(4-methyl-2-pyridinyl)amino]propanamide
CID 171654521
3-[(2,6-dimethyl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654364
N-methyl-2-[[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropyl]amino]pyrimidine-5-carboxamide
CID 171654288
3-(3,5-difluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654347
N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide
CID 171654554
3-(2-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 166148005
3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654292
methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate
CID 171654504
3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654551
3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
CID 171654365
tert-butyl N-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
CID 171654783
ethane;4-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]oxolane-2-carboxamide
CID 178043698

Frequently Asked Questions

What is the IUPAC name of CID 171654567?
The IUPAC name of CID 171654567 (CID 171654567) is not available.
What is the SMILES notation for CID 171654567?
The canonical SMILES for CID 171654567 is C[B]C(=O)Nc1cccc(NCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3ccc(C)cc3)c2)n1.
What is the InChIKey of CID 171654567?
The InChIKey is GWQRMVFIQKKLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BN7O4/c1-18-7-9-20(10-8-18)37-14-13-32(3)24(35)17-33-16-19(15-28-33)29-23(34)11-12-27-21-5-4-6-22(30-21)31-25(36)26-2/h4-10,15-16H,11-14,17H2,1-3H3,(H,29,34)(H2,27,30,31,36).
What are the key properties of CID 171654567?
CID 171654567 has a molecular weight of 504.38 g/mol, XLogP of 2.85, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171654567 is sourced from PubChem (CID 171654567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).