N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H30F4N6O3 — CID 164607848

IUPACN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3cncc(CNC4CCOC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6O3/c1-37-3-5-38(6-4-37)25-11-23(29)20(18-8-17(12-33-14-18)13-34-19-2-7-41-16-19)9-24(25)36-27(40)21-15-35-26(39)10-22(21)28(30,31)32/h8-12,14-15,19,21,34H,2-7,13,16H2,1H3,(H,36,40)
InChIKeyKISOFECQNOEYBV-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.17
Rot. Bonds7

About N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607848) has the molecular formula C28H30F4N6O3 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607848
Molecular FormulaC28H30F4N6O3
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3cncc(CNC4CCOC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H30F4N6O3/c1-37-3-5-38(6-4-37)25-11-23(29)20(18-8-17(12-33-14-18)13-34-19-2-7-41-16-19)9-24(25)36-27(40)21-15-35-26(39)10-22(21)28(30,31)32/h8-12,14-15,19,21,34H,2-7,13,16H2,1H3,(H,36,40)
InChIKeyKISOFECQNOEYBV-UHFFFAOYSA-N
XLogP3.17
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide 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

3-[2-[4-[2-(4-fluorophenyl)phenyl]piperazin-1-yl]ethoxy]-N-[(6-fluoro-3-pyridinyl)methyl]propanamide
CID 76284721
N-(2-Morpholin-4-yl-5-trifluoromethyl-phenyl)-nicotinamide
CID 1081261
N-[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]isonicotinamide
CID 2117018
US11319299, Example 7
CID 164607808
US11319299, Example Table6.8
CID 164607809
US11319299, Example 21
CID 164607823
US11319299, Example 32
CID 164607833
US11319299, Example 34
CID 164607835
US11319299, Example 37
CID 164607838
US11319299, Example 83
CID 164607873
US11319299, Example 142
CID 164607905
US11319299, Example 161
CID 164607922

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607848) is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2cc(F)c(-c3cncc(CNC4CCOC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.
What is the InChIKey of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is KISOFECQNOEYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O3/c1-37-3-5-38(6-4-37)25-11-23(29)20(18-8-17(12-33-14-18)13-34-19-2-7-41-16-19)9-24(25)36-27(40)21-15-35-26(39)10-22(21)28(30,31)32/h8-12,14-15,19,21,34H,2-7,13,16H2,1H3,(H,36,40).
What are the key properties of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[5-[(oxolan-3-ylamino)methyl]-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).