N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide

C23H23F3N6O3 — CID 171622784

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ncccc4OC(F)(F)F)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H23F3N6O3/c1-31-11-13-32(14-12-31)16-6-4-15(5-7-16)29-22(34)19-17(8-10-28-21(19)33)30-20-18(3-2-9-27-20)35-23(24,25)26/h2-10H,11-14H2,1H3,(H,29,34)(H2,27,28,30,33)
InChIKeyCUXZQDZXLBQGFM-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.42
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide (PubChem CID 171622784) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
PubChem CID171622784
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3c(Nc4ncccc4OC(F)(F)F)cc[nH]c3=O)cc2)CC1
InChIInChI=1S/C23H23F3N6O3/c1-31-11-13-32(14-12-31)16-6-4-15(5-7-16)29-22(34)19-17(8-10-28-21(19)33)30-20-18(3-2-9-27-20)35-23(24,25)26/h2-10H,11-14H2,1H3,(H,29,34)(H2,27,28,30,33)
InChIKeyCUXZQDZXLBQGFM-UHFFFAOYSA-N
XLogP3.42
TPSA102.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-methoxyethyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622575
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622693
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-oxo-2H-isoquinolin-6-yl)amino]-1H-pyridine-3-carboxamide
CID 171622477
N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622613
4-amino-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 127030119
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622534
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[(1-phenylpiperidin-4-yl)amino]-1H-pyridine-3-carboxamide
CID 171622753
4-[(4,8-dimethyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622754
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-phenyl-1H-pyridine-3-carboxamide
CID 110650851
4-[[4-(2-hydroxypropyl)-3-pyridinyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622491
N-[4-[4-(3-methoxypropyl)piperazin-1-yl]phenyl]-4-[(4-methylpyridazin-3-yl)amino]-2-oxo-1H-pyridine-3-carboxamide
CID 171622574
4-[[4-(dimethylamino)cyclohexyl]amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxamide
CID 171622618

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide (CID 171622784) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(NC(=O)c3c(Nc4ncccc4OC(F)(F)F)cc[nH]c3=O)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide?
The InChIKey is CUXZQDZXLBQGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-31-11-13-32(14-12-31)16-6-4-15(5-7-16)29-22(34)19-17(8-10-28-21(19)33)30-20-18(3-2-9-27-20)35-23(24,25)26/h2-10H,11-14H2,1H3,(H,29,34)(H2,27,28,30,33).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-4-[[3-(trifluoromethoxy)-2-pyridinyl]amino]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 171622784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).