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

C32H34F3N5O3 — CID 129071413

IUPACN-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)c(C(F)(F)F)c3C23CCCCC3)cc1
InChIInChI=1S/C32H34F3N5O3/c1-18-15-23(38-27-19(2)28(37-17-36-27)39-29(41)21-9-10-21)25(32(33,34)35)26-24(18)30(42)40(31(26)13-5-4-6-14-31)16-20-7-11-22(43-3)12-8-20/h7-8,11-12,15,17,21H,4-6,9-10,13-14,16H2,1-3H3,(H2,36,37,38,39,41)
InChIKeyJRDGTCJAYLOAQU-UHFFFAOYSA-N
MW593.65 g/mol
LogP7.03
Rot. Bonds7

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

N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071413) has the molecular formula C32H34F3N5O3 and a molecular weight of 593.65 g/mol. Its IUPAC name is N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071413
Molecular FormulaC32H34F3N5O3
Molecular Weight593.65 g/mol
Exact Mass593.26
IUPAC NameN-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)c(C(F)(F)F)c3C23CCCCC3)cc1
InChIInChI=1S/C32H34F3N5O3/c1-18-15-23(38-27-19(2)28(37-17-36-27)39-29(41)21-9-10-21)25(32(33,34)35)26-24(18)30(42)40(31(26)13-5-4-6-14-31)16-20-7-11-22(43-3)12-8-20/h7-8,11-12,15,17,21H,4-6,9-10,13-14,16H2,1-3H3,(H2,36,37,38,39,41)
InChIKeyJRDGTCJAYLOAQU-UHFFFAOYSA-N
XLogP7.03
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide (CID 129071413) is N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(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]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4C)c(C(F)(F)F)c3C23CCCCC3)cc1.
What is the InChIKey of N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is JRDGTCJAYLOAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O3/c1-18-15-23(38-27-19(2)28(37-17-36-27)39-29(41)21-9-10-21)25(32(33,34)35)26-24(18)30(42)40(31(26)13-5-4-6-14-31)16-20-7-11-22(43-3)12-8-20/h7-8,11-12,15,17,21H,4-6,9-10,13-14,16H2,1-3H3,(H2,36,37,38,39,41).
What are the key properties of N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 593.65 g/mol, XLogP of 7.03, 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]-7'-methyl-1'-oxo-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).