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

C28H29F4N5O4 — CID 164607831

IUPACN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-14-22(29)19(17-2-3-26(34-15-17)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-16-33-25(38)13-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39)
InChIKeyGUBDQEGGBQTOHA-UHFFFAOYSA-N
MW575.56 g/mol
LogP3.85
Rot. Bonds6

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

N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607831) has the molecular formula C28H29F4N5O4 and a molecular weight of 575.56 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607831
Molecular FormulaC28H29F4N5O4
Molecular Weight575.56 g/mol
Exact Mass575.22
IUPAC NameN-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN1CCN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
InChIInChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-14-22(29)19(17-2-3-26(34-15-17)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-16-33-25(38)13-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39)
InChIKeyGUBDQEGGBQTOHA-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-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607831) is N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-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-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2cc(F)c(-c3ccc(OC4CCOCC4)nc3)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-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is GUBDQEGGBQTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N5O4/c1-36-6-8-37(9-7-36)24-14-22(29)19(17-2-3-26(34-15-17)41-18-4-10-40-11-5-18)12-23(24)35-27(39)20-16-33-25(38)13-21(20)28(30,31)32/h2-3,12-16,18,20H,4-11H2,1H3,(H,35,39).
What are the key properties of N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]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-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).