4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide

C44H52F2N10O2 — CID 143928676

IUPAC4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide
SMILESCC(CC(O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1
InChIInChI=1S/C44H52F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33,37,57H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,50,52,54)(H2,49,51,53,58)
InChIKeyJCUFOEBVQJXFDH-UHFFFAOYSA-N
MW790.96 g/mol
LogP7.93
Rot. Bonds14

About 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide

4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide (PubChem CID 143928676) has the molecular formula C44H52F2N10O2 and a molecular weight of 790.96 g/mol. Its IUPAC name is 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide.

Molecular Properties

Compound Name4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide
PubChem CID143928676
Molecular FormulaC44H52F2N10O2
Molecular Weight790.96 g/mol
Exact Mass790.42
IUPAC Name4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide
SMILESCC(CC(O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1
InChIInChI=1S/C44H52F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33,37,57H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,50,52,54)(H2,49,51,53,58)
InChIKeyJCUFOEBVQJXFDH-UHFFFAOYSA-N
XLogP7.93
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide 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-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methyl-4-piperidin-1-ylbutanamide
CID 45100649
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-2-methyl-4-pyrrolidin-1-ylbutanamide
CID 45107188
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-2-methyl-4-piperidin-1-ylbutanamide
CID 45107223
N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methyl-4-pyrrolidin-1-ylbutanamide
CID 45107228
N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-3,3-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-2,2-dimethylbutanamide
CID 90729432
N-[5-[2-[1-[4-[[5-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H-pyrazol-3-yl]amino]-4-oxobutyl]piperidin-4-yl]quinolin-6-yl]-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
CID 90864132
N-[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]-4-[4-[1-[4-[(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)amino]-2,2-dimethyl-4-oxobutyl]piperidin-3-yl]piperidin-1-yl]-3,3-dimethylbutanamide
CID 91003507
N-[4-fluoro-5-[7-[1-[4-[(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)amino]-2-methyl-4-oxobutyl]piperidin-3-yl]quinolin-3-yl]-1H-pyrazol-3-yl]-3-methyl-4-piperidin-1-ylbutanamide
CID 91069336
4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-2,2-dimethylbutanamide
CID 91247642
4-[3-[1-[4-[[4-fluoro-5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-2,2-dimethyl-4-oxobutyl]pyrrolidin-3-yl]pyrrolidin-1-yl]-N-(4-fluoro-5-quinolin-3-yl-1H-pyrazol-3-yl)-3,3-dimethylbutanamide
CID 91377759
N-[5-[1-[1-[4-[[5-(5-fluoro-3-pyridinyl)-1H-pyrazol-3-yl]amino]-3,3-dimethyl-4-oxobutyl]piperidin-2-yl]quinolin-1-ium-3-yl]-1H-pyrazol-3-yl]-2,2-dimethyl-4-piperidin-1-ylbutanamide
CID 91399175
4-[4-[5-[4-fluoro-3-[(3-methyl-4-piperidin-1-ylbutanoyl)amino]-1H-pyrazol-5-yl]-2-pyridinyl]piperidin-1-yl]-N-[4-fluoro-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-yl]-2,2-dimethylbutanamide
CID 91425517

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide?
The IUPAC name of 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide (CID 143928676) is 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide.
What is the SMILES notation for 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide?
The canonical SMILES for 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide is CC(CC(O)Nc1n[nH]c(-c2cnc3cc(C4CCCN(CC(C)CC(=O)Nc5n[nH]c(-c6ccc7ncccc7c6)c5F)C4)ccc3c2)c1F)CN1CCCCC1.
What is the InChIKey of 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide?
The InChIKey is JCUFOEBVQJXFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N10O2/c1-27(24-55-15-4-3-5-16-55)18-37(57)50-44-40(46)42(52-54-44)34-21-31-11-10-29(22-36(31)48-23-34)33-9-7-17-56(26-33)25-28(2)19-38(58)49-43-39(45)41(51-53-43)32-12-13-35-30(20-32)8-6-14-47-35/h6,8,10-14,20-23,27-28,33,37,57H,3-5,7,9,15-19,24-26H2,1-2H3,(H2,50,52,54)(H2,49,51,53,58).
What are the key properties of 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide?
4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide has a molecular weight of 790.96 g/mol, XLogP of 7.93, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-fluoro-3-[(1-hydroxy-3-methyl-4-piperidin-1-ylbutyl)amino]-1H-pyrazol-5-yl]quinolin-7-yl]piperidin-1-yl]-N-(4-fluoro-5-quinolin-6-yl-1H-pyrazol-3-yl)-3-methylbutanamide is sourced from PubChem (CID 143928676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).