benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate

C34H33F4N5O4 — CID 153218094

IUPACbenzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H33F4N5O4/c1-20-17-43(18-21(2)42(20)3)30-13-28(35)25(11-29(30)41-33(46)26-16-40-31(44)12-27(26)34(36,37)38)24-9-23(14-39-15-24)10-32(45)47-19-22-7-5-4-6-8-22/h4-9,11-16,20-21H,10,17-19H2,1-3H3,(H,40,44)(H,41,46)/t20-,21+
InChIKeyWNCKLOUPJLYPPQ-OYRHEFFESA-N
MW651.66 g/mol
LogP5.66
Rot. Bonds8

About benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate

benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate (PubChem CID 153218094) has the molecular formula C34H33F4N5O4 and a molecular weight of 651.66 g/mol. Its IUPAC name is benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate
PubChem CID153218094
Molecular FormulaC34H33F4N5O4
Molecular Weight651.66 g/mol
Exact Mass651.25
IUPAC Namebenzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate
SMILESC[C@@H]1CN(c2cc(F)c(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C34H33F4N5O4/c1-20-17-43(18-21(2)42(20)3)30-13-28(35)25(11-29(30)41-33(46)26-16-40-31(44)12-27(26)34(36,37)38)24-9-23(14-39-15-24)10-32(45)47-19-22-7-5-4-6-8-22/h4-9,11-16,20-21H,10,17-19H2,1-3H3,(H,40,44)(H,41,46)/t20-,21+
InChIKeyWNCKLOUPJLYPPQ-OYRHEFFESA-N
XLogP5.66
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-[4-fluoro-5-phenyl-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542426
N-[4-fluoro-5-(5-methyl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376809
N-[5-(5-cyano-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377019
N-[4-fluoro-5-(6-pyrrolidin-1-yl-3-pyridinyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138541722
N-[5-[2-(dimethylamino)pyrimidin-5-yl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542495
N-[5-[6-(dimethylamino)-3-pyridinyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542053
N-[5-[5-chloro-6-(2-methylpropoxy)-3-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137376852
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542377
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377027
N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 138542231
N-[4-fluoro-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377058
N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 137377246

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate?
The IUPAC name of benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate (CID 153218094) is benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate.
What is the SMILES notation for benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate?
The canonical SMILES for benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate is C[C@@H]1CN(c2cc(F)c(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate?
The InChIKey is WNCKLOUPJLYPPQ-OYRHEFFESA-N. The full InChI is InChI=1S/C34H33F4N5O4/c1-20-17-43(18-21(2)42(20)3)30-13-28(35)25(11-29(30)41-33(46)26-16-40-31(44)12-27(26)34(36,37)38)24-9-23(14-39-15-24)10-32(45)47-19-22-7-5-4-6-8-22/h4-9,11-16,20-21H,10,17-19H2,1-3H3,(H,40,44)(H,41,46)/t20-,21+.
What are the key properties of benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate?
benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate has a molecular weight of 651.66 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3-pyridinyl]acetate is sourced from PubChem (CID 153218094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).