N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H33F4N5O3 — CID 163199837

IUPACN-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(C)CCN1c1ccc(-c2cc(CN3CCOCC3)ccc2F)cc1NC(=O)C1C=NC(=O)C=C1C(F)(F)F
InChIInChI=1S/C30H33F4N5O3/c1-19-17-37(2)7-8-39(19)27-6-4-21(22-13-20(3-5-25(22)31)18-38-9-11-42-12-10-38)14-26(27)36-29(41)23-16-35-28(40)15-24(23)30(32,33)34/h3-6,13-16,19,23H,7-12,17-18H2,1-2H3,(H,36,41)/t19-,23?/m0/s1
InChIKeyZWLSNTBJSJQLIZ-HSTJUUNISA-N
MW587.62 g/mol
LogP4.12
Rot. Bonds6

About N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199837) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID163199837
Molecular FormulaC30H33F4N5O3
Molecular Weight587.62 g/mol
Exact Mass587.25
IUPAC NameN-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(C)CCN1c1ccc(-c2cc(CN3CCOCC3)ccc2F)cc1NC(=O)C1C=NC(=O)C=C1C(F)(F)F
InChIInChI=1S/C30H33F4N5O3/c1-19-17-37(2)7-8-39(19)27-6-4-21(22-13-20(3-5-25(22)31)18-38-9-11-42-12-10-38)14-26(27)36-29(41)23-16-35-28(40)15-24(23)30(32,33)34/h3-6,13-16,19,23H,7-12,17-18H2,1-2H3,(H,36,41)/t19-,23?/m0/s1
InChIKeyZWLSNTBJSJQLIZ-HSTJUUNISA-N
XLogP4.12
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.62
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199837) is N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@H]1CN(C)CCN1c1ccc(-c2cc(CN3CCOCC3)ccc2F)cc1NC(=O)C1C=NC(=O)C=C1C(F)(F)F.
What is the InChIKey of N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is ZWLSNTBJSJQLIZ-HSTJUUNISA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-19-17-37(2)7-8-39(19)27-6-4-21(22-13-20(3-5-25(22)31)18-38-9-11-42-12-10-38)14-26(27)36-29(41)23-16-35-28(40)15-24(23)30(32,33)34/h3-6,13-16,19,23H,7-12,17-18H2,1-2H3,(H,36,41)/t19-,23?/m0/s1.
What are the key properties of N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).