N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide

C32H36F2N6O4 — CID 129071452

IUPACN-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4OC)cc3C23CCN(CC(F)F)CC3)cc1
InChIInChI=1S/C32H36F2N6O4/c1-19-14-22(37-28-27(44-3)29(36-18-35-28)38-30(41)21-6-7-21)15-24-26(19)31(42)40(16-20-4-8-23(43-2)9-5-20)32(24)10-12-39(13-11-32)17-25(33)34/h4-5,8-9,14-15,18,21,25H,6-7,10-13,16-17H2,1-3H3,(H2,35,36,37,38,41)
InChIKeyNOQCPNDRYSVHMP-UHFFFAOYSA-N
MW606.67 g/mol
LogP5.11
Rot. Bonds10

About N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 129071452) has the molecular formula C32H36F2N6O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID129071452
Molecular FormulaC32H36F2N6O4
Molecular Weight606.67 g/mol
Exact Mass606.28
IUPAC NameN-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4OC)cc3C23CCN(CC(F)F)CC3)cc1
InChIInChI=1S/C32H36F2N6O4/c1-19-14-22(37-28-27(44-3)29(36-18-35-28)38-30(41)21-6-7-21)15-24-26(19)31(42)40(16-20-4-8-23(43-2)9-5-20)32(24)10-12-39(13-11-32)17-25(33)34/h4-5,8-9,14-15,18,21,25H,6-7,10-13,16-17H2,1-3H3,(H2,35,36,37,38,41)
InChIKeyNOQCPNDRYSVHMP-UHFFFAOYSA-N
XLogP5.11
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide (CID 129071452) is N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(NC(=O)C5CC5)c4OC)cc3C23CCN(CC(F)F)CC3)cc1.
What is the InChIKey of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is NOQCPNDRYSVHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O4/c1-19-14-22(37-28-27(44-3)29(36-18-35-28)38-30(41)21-6-7-21)15-24-26(19)31(42)40(16-20-4-8-23(43-2)9-5-20)32(24)10-12-39(13-11-32)17-25(33)34/h4-5,8-9,14-15,18,21,25H,6-7,10-13,16-17H2,1-3H3,(H2,35,36,37,38,41).
What are the key properties of N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 606.67 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]-5-methoxypyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129071452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).