4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C32H36F5N7O4 — CID 118378182

IUPAC4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(NCC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)C1
InChIInChI=1S/C32H36F5N7O4/c1-19-38-15-23(28(40-19)21-9-12-43(13-10-21)30(46)42-29-24(33)5-3-6-25(29)34)31(47,17-39-22-11-14-44(16-22)20(2)45)18-48-27-8-4-7-26(41-27)32(35,36)37/h3-8,15,21-22,39,47H,9-14,16-18H2,1-2H3,(H,42,46)
InChIKeyAYRYVSRTQGFSDA-UHFFFAOYSA-N
MW677.68 g/mol
LogP4.37
Rot. Bonds9

About 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118378182) has the molecular formula C32H36F5N7O4 and a molecular weight of 677.68 g/mol. Its IUPAC name is 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118378182
Molecular FormulaC32H36F5N7O4
Molecular Weight677.68 g/mol
Exact Mass677.27
IUPAC Name4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=O)N1CCC(NCC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)C1
InChIInChI=1S/C32H36F5N7O4/c1-19-38-15-23(28(40-19)21-9-12-43(13-10-21)30(46)42-29-24(33)5-3-6-25(29)34)31(47,17-39-22-11-14-44(16-22)20(2)45)18-48-27-8-4-7-26(41-27)32(35,36)37/h3-8,15,21-22,39,47H,9-14,16-18H2,1-2H3,(H,42,46)
InChIKeyAYRYVSRTQGFSDA-UHFFFAOYSA-N
XLogP4.37
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.68
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide with MolForge

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Related Compounds

US10633389, Example 71-1
CID 85472934
US10633389, Example 60-1
CID 85472687
US10633389, Example 503-1a
CID 118881212
US10633389, Example 671-1a
CID 118881360
1-(2,3-difluoro-4-((3-(2-(((S)-piperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-3-ethylpyrrolidin-2-one
CID 178255263
(3R)-1-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-ethylpyrrolidin-2-one
CID 178255264
(2R*,4S*)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(2-hydroxyethoxy)pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 16725544
(2R,4S)-4-{[3,5-bis(trifluoromethyl)benzyl]-[5-(2,3-dihydroxypropoxy)-pyrimidin-2-yl]}amino-2-ethyl-6-methoxy-3,4-dihydro-2H-[1,5]naphthyridine-1-carboxylic acid ethyl ester
CID 16725575
4-[(S)-1-(5-{2-[(3R,4S)-3-Amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl}pyridin-2-yloxy)ethyl]piperidine-1-carboxylic acid isopropyl ester
CID 46917254
4-[(R)-1-(5-{2-[(3R,4S)-3-Amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridin-2-yloxy)ethyl}piperidine-1-carboxylic acid isopropyl ester
CID 46917258
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxybutan-2-yl)phenyl]piperazine-1-carboxamide
CID 57334777
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]piperazine-1-carboxamide
CID 57335238

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118378182) is 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=O)N1CCC(NCC(O)(COc2cccc(C(F)(F)F)n2)c2cnc(C)nc2C2CCN(C(=O)Nc3c(F)cccc3F)CC2)C1.
What is the InChIKey of 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is AYRYVSRTQGFSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N7O4/c1-19-38-15-23(28(40-19)21-9-12-43(13-10-21)30(46)42-29-24(33)5-3-6-25(29)34)31(47,17-39-22-11-14-44(16-22)20(2)45)18-48-27-8-4-7-26(41-27)32(35,36)37/h3-8,15,21-22,39,47H,9-14,16-18H2,1-2H3,(H,42,46).
What are the key properties of 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 677.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(1-acetylpyrrolidin-3-yl)amino]-2-hydroxy-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118378182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).