3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C36H44F3N5O3 — CID 170251321

IUPAC3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CC6(CCOCC6)C5)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C36H44F3N5O3/c1-34(43-22-35(23-43)15-18-47-19-16-35)13-11-26(12-14-34)42-29-7-4-8-31-28(29)21-27(44(31)24-36(37,38)39)6-5-17-41-30-10-9-25(33(45)40-2)20-32(30)46-3/h4,7-10,20-21,26,41-42H,11-19,22-24H2,1-3H3,(H,40,45)
InChIKeyKFZREAOQCGIXNG-UHFFFAOYSA-N
MW651.77 g/mol
LogP6.26
Rot. Bonds8

About 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 170251321) has the molecular formula C36H44F3N5O3 and a molecular weight of 651.77 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID170251321
Molecular FormulaC36H44F3N5O3
Molecular Weight651.77 g/mol
Exact Mass651.34
IUPAC Name3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CC6(CCOCC6)C5)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C36H44F3N5O3/c1-34(43-22-35(23-43)15-18-47-19-16-35)13-11-26(12-14-34)42-29-7-4-8-31-28(29)21-27(44(31)24-36(37,38)39)6-5-17-41-30-10-9-25(33(45)40-2)20-32(30)46-3/h4,7-10,20-21,26,41-42H,11-19,22-24H2,1-3H3,(H,40,45)
InChIKeyKFZREAOQCGIXNG-UHFFFAOYSA-N
XLogP6.26
TPSA79.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 170251321) is 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CC6(CCOCC6)C5)CC4)cccc3n2CC(F)(F)F)c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is KFZREAOQCGIXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N5O3/c1-34(43-22-35(23-43)15-18-47-19-16-35)13-11-26(12-14-34)42-29-7-4-8-31-28(29)21-27(44(31)24-36(37,38)39)6-5-17-41-30-10-9-25(33(45)40-2)20-32(30)46-3/h4,7-10,20-21,26,41-42H,11-19,22-24H2,1-3H3,(H,40,45).
What are the key properties of 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 651.77 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[3-[4-[[4-methyl-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 170251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).