N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C36H47F4N5O3S — CID 138551521

IUPACN-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccc(CN(C)C4COC4)c3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C36H47F4N5O3S/c1-23-18-45(19-24(2)44(23)4)33-16-31(37)28(26-10-8-9-25(13-26)20-43(3)27-21-47-22-27)14-32(33)42-35(46)29-17-41-34(15-30(29)36(38,39)40)48-11-12-49(5,6)7/h8-10,13-17,23-24,27H,11-12,18-22H2,1-7H3,(H,42,46)/t23-,24+
InChIKeyUTCLVFKDCILKGF-PSWAGMNNSA-N
MW705.86 g/mol
LogP6.59
Rot. Bonds11

About N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551521) has the molecular formula C36H47F4N5O3S and a molecular weight of 705.86 g/mol. Its IUPAC name is N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
PubChem CID138551521
Molecular FormulaC36H47F4N5O3S
Molecular Weight705.86 g/mol
Exact Mass705.33
IUPAC NameN-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3cccc(CN(C)C4COC4)c3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C36H47F4N5O3S/c1-23-18-45(19-24(2)44(23)4)33-16-31(37)28(26-10-8-9-25(13-26)20-43(3)27-21-47-22-27)14-32(33)42-35(46)29-17-41-34(15-30(29)36(38,39)40)48-11-12-49(5,6)7/h8-10,13-17,23-24,27H,11-12,18-22H2,1-7H3,(H,42,46)/t23-,24+
InChIKeyUTCLVFKDCILKGF-PSWAGMNNSA-N
XLogP6.59
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551521) is N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3cccc(CN(C)C4COC4)c3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
The InChIKey is UTCLVFKDCILKGF-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H47F4N5O3S/c1-23-18-45(19-24(2)44(23)4)33-16-31(37)28(26-10-8-9-25(13-26)20-43(3)27-21-47-22-27)14-32(33)42-35(46)29-17-41-34(15-30(29)36(38,39)40)48-11-12-49(5,6)7/h8-10,13-17,23-24,27H,11-12,18-22H2,1-7H3,(H,42,46)/t23-,24+.
What are the key properties of N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?
N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 705.86 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-[3-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).