3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C34H37F3N6O4 — CID 176733196

IUPAC3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC3(CCN(C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
InChIInChI=1S/C34H37F3N6O4/c1-42-15-13-32(14-16-42)10-9-21(18-32)39-28(44)20-7-8-24(26(17-20)46-3)40-31-38-19-23(34(35,36)37)29(41-31)47-25-6-4-5-22-27(25)30(45)43(2)33(22)11-12-33/h4-8,17,19,21H,9-16,18H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeySYZZCBZFVKHREL-UHFFFAOYSA-N
MW650.70 g/mol
LogP6.11
Rot. Bonds7

About 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 176733196) has the molecular formula C34H37F3N6O4 and a molecular weight of 650.70 g/mol. Its IUPAC name is 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID176733196
Molecular FormulaC34H37F3N6O4
Molecular Weight650.70 g/mol
Exact Mass650.28
IUPAC Name3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC3(CCN(C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1
InChIInChI=1S/C34H37F3N6O4/c1-42-15-13-32(14-16-42)10-9-21(18-32)39-28(44)20-7-8-24(26(17-20)46-3)40-31-38-19-23(34(35,36)37)29(41-31)47-25-6-4-5-22-27(25)30(45)43(2)33(22)11-12-33/h4-8,17,19,21H,9-16,18H2,1-3H3,(H,39,44)(H,38,40,41)
InChIKeySYZZCBZFVKHREL-UHFFFAOYSA-N
XLogP6.11
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 176733196) is 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCC3(CCN(C)CC3)C2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C32CC2)n1.
What is the InChIKey of 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is SYZZCBZFVKHREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O4/c1-42-15-13-32(14-16-42)10-9-21(18-32)39-28(44)20-7-8-24(26(17-20)46-3)40-31-38-19-23(34(35,36)37)29(41-31)47-25-6-4-5-22-27(25)30(45)43(2)33(22)11-12-33/h4-8,17,19,21H,9-16,18H2,1-3H3,(H,39,44)(H,38,40,41).
What are the key properties of 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 650.70 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 176733196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).