CID 159922843

C44H56BCl2F6N9O3 — CID 159922843

IUPAC—
SMILESC.CC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C
InChIInChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B.CH4/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2;/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3;1H4
InChIKeyQHXVONAJMCKDCF-UHFFFAOYSA-N
MW954.70 g/mol
LogP8.74
Rot. Bonds8

About CID 159922843

CID 159922843 (PubChem CID 159922843) has the molecular formula C44H56BCl2F6N9O3 and a molecular weight of 954.70 g/mol.

Molecular Properties

Compound NameCID 159922843
PubChem CID159922843
Molecular FormulaC44H56BCl2F6N9O3
Molecular Weight954.70 g/mol
Exact Mass953.39
IUPAC Name—
SMILESC.CC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C
InChIInChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B.CH4/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2;/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3;1H4
InChIKeyQHXVONAJMCKDCF-UHFFFAOYSA-N
XLogP8.74
TPSA180.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.70
LogP ≤ 58.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 159922843 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

US20250059185, Example 46
CID 168934688
US20250059185, Example 44
CID 168934788
US20250059185, Example 45
CID 168935055
2-(3-chloro-4-fluorophenyl)-5-N-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118060641
2-(3-chloro-4-fluorophenyl)-5-N-[(1R,2S)-2-(difluoromethyl)cyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061389
4-(azetidin-3-yl)-2-(3-chloro-4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061402
2-(3-Chloro-4-fluorophenyl)-N5-(3-fluoro-1,3-dimethylcyclobutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-3,5(4H)-dicarboxamide
CID 118061452
3-N-tert-butyl-2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061457
2-(3-chlorophenyl)-5-N-[3-(difluoromethyl)cyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061466
2-(3-chloro-4-fluorophenyl)-5-N-(3,3-difluorocyclobutyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061469
2-(3-chlorophenyl)-5-N-[(3,3-difluorocyclobutyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061477
2-(3-Chloro-4-fluorophenyl)-N5-(3,3-difluoro-1-methylcyclobutyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-3,5(4H)-dicarboxamide
CID 118061484

Frequently Asked Questions

What is the IUPAC name of CID 159922843?
The IUPAC name of CID 159922843 (CID 159922843) is not available.
What is the SMILES notation for CID 159922843?
The canonical SMILES for CID 159922843 is C.CC(C)C1CN(C(=O)CC2CC(F)(F)C2)Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.CC(C)C1CNCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn21.NC1CC(F)(F)C1.[B]C.
What is the InChIKey of CID 159922843?
The InChIKey is QHXVONAJMCKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N4O2.C16H18ClFN4O.C4H7F2N.CH3B.CH4/c1-11(2)16-9-29(18(31)5-12-7-22(25,26)8-12)10-17-19(21(27)32)20(28-30(16)17)13-3-4-15(24)14(23)6-13;1-8(2)12-6-20-7-13-14(16(19)23)15(21-22(12)13)9-3-4-11(18)10(17)5-9;5-4(6)1-3(7)2-4;1-2;/h3-4,6,11-12,16H,5,7-10H2,1-2H3,(H2,27,32);3-5,8,12,20H,6-7H2,1-2H3,(H2,19,23);3H,1-2,7H2;1H3;1H4.
What are the key properties of CID 159922843?
CID 159922843 has a molecular weight of 954.70 g/mol, XLogP of 8.74, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159922843 is sourced from PubChem (CID 159922843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).