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

C28H29F4N5O4 — CID 163199840

IUPACN-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(OC4CCOCC4)ncc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-3-2-17(19-13-26(34-16-22(19)29)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-15-33-25(38)14-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39)
InChIKeyPAHMGUBTWVTZJD-UHFFFAOYSA-N
MW575.56 g/mol
LogP3.85
Rot. Bonds6

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

N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199840) has the molecular formula C28H29F4N5O4 and a molecular weight of 575.56 g/mol. Its IUPAC name is N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID163199840
Molecular FormulaC28H29F4N5O4
Molecular Weight575.56 g/mol
Exact Mass575.22
IUPAC NameN-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2ccc(-c3cc(OC4CCOCC4)ncc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-3-2-17(19-13-26(34-16-22(19)29)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-15-33-25(38)14-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39)
InChIKeyPAHMGUBTWVTZJD-UHFFFAOYSA-N
XLogP3.85
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199840) is N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(OC4CCOCC4)ncc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is PAHMGUBTWVTZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-3-2-17(19-13-26(34-16-22(19)29)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-15-33-25(38)14-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39).
What are the key properties of N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 575.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-fluoro-2-(oxan-4-yloxy)-4-pyridinyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).