N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

C31H32F3N5O3 — CID 129071709

IUPACN-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C31H32F3N5O3/c1-18-26(35-17-36-27(18)38-28(40)20-8-9-20)37-21-14-23-25(24(15-21)31(32,33)34)29(41)39(30(23)12-4-3-5-13-30)16-19-6-10-22(42-2)11-7-19/h6-7,10-11,14-15,17,20H,3-5,8-9,12-13,16H2,1-2H3,(H2,35,36,37,38,40)
InChIKeyOWUKODYHHXZXMC-UHFFFAOYSA-N
MW579.62 g/mol
LogP6.72
Rot. Bonds7

About N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071709) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071709
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C31H32F3N5O3/c1-18-26(35-17-36-27(18)38-28(40)20-8-9-20)37-21-14-23-25(24(15-21)31(32,33)34)29(41)39(30(23)12-4-3-5-13-30)16-19-6-10-22(42-2)11-7-19/h6-7,10-11,14-15,17,20H,3-5,8-9,12-13,16H2,1-2H3,(H2,35,36,37,38,40)
InChIKeyOWUKODYHHXZXMC-UHFFFAOYSA-N
XLogP6.72
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (CID 129071709) is N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is COc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(NC(=O)C5CC5)c4C)cc3C23CCCCC3)cc1.
What is the InChIKey of N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is OWUKODYHHXZXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-18-26(35-17-36-27(18)38-28(40)20-8-9-20)37-21-14-23-25(24(15-21)31(32,33)34)29(41)39(30(23)12-4-3-5-13-30)16-19-6-10-22(42-2)11-7-19/h6-7,10-11,14-15,17,20H,3-5,8-9,12-13,16H2,1-2H3,(H2,35,36,37,38,40).
What are the key properties of N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 579.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).