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

C27H26F7N5O3 — CID 164607904

IUPACN-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C27H26F7N5O3/c1-13-11-39(12-14(2)38(13)3)22-8-20(28)16(15-5-19(27(32,33)34)25(42-4)36-9-15)6-21(22)37-24(41)17-10-35-23(40)7-18(17)26(29,30)31/h5-10,13-14,17H,11-12H2,1-4H3,(H,37,41)/t13-,14+,17?
InChIKeyKYRYMXHZYRKTCG-VMZNBEPHSA-N
MW601.52 g/mol
LogP5.10
Rot. Bonds5

About N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607904) has the molecular formula C27H26F7N5O3 and a molecular weight of 601.52 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607904
Molecular FormulaC27H26F7N5O3
Molecular Weight601.52 g/mol
Exact Mass601.19
IUPAC NameN-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1C(F)(F)F
InChIInChI=1S/C27H26F7N5O3/c1-13-11-39(12-14(2)38(13)3)22-8-20(28)16(15-5-19(27(32,33)34)25(42-4)36-9-15)6-21(22)37-24(41)17-10-35-23(40)7-18(17)26(29,30)31/h5-10,13-14,17H,11-12H2,1-4H3,(H,37,41)/t13-,14+,17?
InChIKeyKYRYMXHZYRKTCG-VMZNBEPHSA-N
XLogP5.10
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]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-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607904) is N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is COc1ncc(-c2cc(NC(=O)C3C=NC(=O)C=C3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cc1C(F)(F)F.
What is the InChIKey of N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is KYRYMXHZYRKTCG-VMZNBEPHSA-N. The full InChI is InChI=1S/C27H26F7N5O3/c1-13-11-39(12-14(2)38(13)3)22-8-20(28)16(15-5-19(27(32,33)34)25(42-4)36-9-15)6-21(22)37-24(41)17-10-35-23(40)7-18(17)26(29,30)31/h5-10,13-14,17H,11-12H2,1-4H3,(H,37,41)/t13-,14+,17?.
What are the key properties of N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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-methoxy-5-(trifluoromethyl)-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 601.52 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[6-methoxy-5-(trifluoromethyl)-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 164607904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).