CID 153240807

C22H22BF4N5O3 — CID 153240807

IUPAC—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2F)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H22BF4N5O3/c1-30-8-10-31(11-9-30)21(35)32(17-6-4-16(23)5-7-17)13-15-3-2-14(12-18(15)24)19(33)28-29-20(34)22(25,26)27/h2-7,12H,8-11,13H2,1H3,(H,28,33)(H,29,34)
InChIKeyQGFKMLVWEXEXML-UHFFFAOYSA-N
MW491.25 g/mol
LogP1.32
Rot. Bonds4

About CID 153240807

CID 153240807 (PubChem CID 153240807) has the molecular formula C22H22BF4N5O3 and a molecular weight of 491.25 g/mol.

Molecular Properties

Compound NameCID 153240807
PubChem CID153240807
Molecular FormulaC22H22BF4N5O3
Molecular Weight491.25 g/mol
Exact Mass491.18
IUPAC Name—
SMILES[B]c1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2F)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C22H22BF4N5O3/c1-30-8-10-31(11-9-30)21(35)32(17-6-4-16(23)5-7-17)13-15-3-2-14(12-18(15)24)19(33)28-29-20(34)22(25,26)27/h2-7,12H,8-11,13H2,1H3,(H,28,33)(H,29,34)
InChIKeyQGFKMLVWEXEXML-UHFFFAOYSA-N
XLogP1.32
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 153240807 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

N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-[3-(furan-3-yl)phenyl]-4-methylpiperazine-1-carboxamide
CID 140894209
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
CID 158447662
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-1,1-dioxo-N-(4-pyridin-4-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894530
N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 162013949
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030

Frequently Asked Questions

What is the IUPAC name of CID 153240807?
The IUPAC name of CID 153240807 (CID 153240807) is not available.
What is the SMILES notation for CID 153240807?
The canonical SMILES for CID 153240807 is [B]c1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2F)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of CID 153240807?
The InChIKey is QGFKMLVWEXEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF4N5O3/c1-30-8-10-31(11-9-30)21(35)32(17-6-4-16(23)5-7-17)13-15-3-2-14(12-18(15)24)19(33)28-29-20(34)22(25,26)27/h2-7,12H,8-11,13H2,1H3,(H,28,33)(H,29,34).
What are the key properties of CID 153240807?
CID 153240807 has a molecular weight of 491.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153240807 is sourced from PubChem (CID 153240807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).