N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C28H31F4N5O4 — CID 164607874

IUPACN-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOCCOc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C28H31F4N5O4/c1-16-14-37(15-17(2)36(16)3)24-11-22(29)19(18-5-6-26(34-12-18)41-8-7-40-4)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,7-8,14-15H2,1-4H3,(H,35,39)/t16-,17+,20?
InChIKeyYEDMAYQYJCYOGA-XEWABKELSA-N
MW577.58 g/mol
LogP4.10
Rot. Bonds8

About N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607874) has the molecular formula C28H31F4N5O4 and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607874
Molecular FormulaC28H31F4N5O4
Molecular Weight577.58 g/mol
Exact Mass577.23
IUPAC NameN-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOCCOc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
InChIInChI=1S/C28H31F4N5O4/c1-16-14-37(15-17(2)36(16)3)24-11-22(29)19(18-5-6-26(34-12-18)41-8-7-40-4)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,7-8,14-15H2,1-4H3,(H,35,39)/t16-,17+,20?
InChIKeyYEDMAYQYJCYOGA-XEWABKELSA-N
XLogP4.10
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 76071870
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
4-(3-(6-methoxypyridin-3-yl)phenyl)-7-methyl-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317744
2-[4-(6-Methoxypyridin-3-yl)cyclohexyl]amino-2-[1-(trans-3,4,5-trifluorocinnamoyl)-piperidin-4-yl]-acetamide
CID 57344315
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408627
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90442606
2-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 90460976
2-(1,1-difluoroethyl)-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461037
2-(1,1-difluoroethyl)-N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)phenyl]pyridine-4-carboxamide
CID 90461225
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]benzamide
CID 90461389
2-(1,1-difluoroethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 117609565
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-1-ethyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 117609809

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607874) is N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is COCCOc1ccc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1.
What is the InChIKey of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is YEDMAYQYJCYOGA-XEWABKELSA-N. The full InChI is InChI=1S/C28H31F4N5O4/c1-16-14-37(15-17(2)36(16)3)24-11-22(29)19(18-5-6-26(34-12-18)41-8-7-40-4)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,7-8,14-15H2,1-4H3,(H,35,39)/t16-,17+,20?.
What are the key properties of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 577.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).