2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

C35H41F3N4O6 — CID 170415075

IUPAC2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOCCn1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C35H41F3N4O6/c1-46-11-7-42-19-28(26-3-2-25(17-29(26)42)48-10-6-20-4-8-47-9-5-20)31-39-18-27(30(40-31)35(36,37)38)32(43)41-34(33(44)45)23-13-21-12-22(15-23)16-24(34)14-21/h2-3,17-24H,4-16H2,1H3,(H,41,43)(H,44,45)
InChIKeyRXGMNNQSGVZILR-UHFFFAOYSA-N
MW670.73 g/mol
LogP5.97
Rot. Bonds11

About 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid

2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415075) has the molecular formula C35H41F3N4O6 and a molecular weight of 670.73 g/mol. Its IUPAC name is 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415075
Molecular FormulaC35H41F3N4O6
Molecular Weight670.73 g/mol
Exact Mass670.30
IUPAC Name2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCOCCn1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C35H41F3N4O6/c1-46-11-7-42-19-28(26-3-2-25(17-29(26)42)48-10-6-20-4-8-47-9-5-20)31-39-18-27(30(40-31)35(36,37)38)32(43)41-34(33(44)45)23-13-21-12-22(15-23)16-24(34)14-21/h2-3,17-24H,4-16H2,1H3,(H,41,43)(H,44,45)
InChIKeyRXGMNNQSGVZILR-UHFFFAOYSA-N
XLogP5.97
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415075) is 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is COCCn1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21.
What is the InChIKey of 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is RXGMNNQSGVZILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N4O6/c1-46-11-7-42-19-28(26-3-2-25(17-29(26)42)48-10-6-20-4-8-47-9-5-20)31-39-18-27(30(40-31)35(36,37)38)32(43)41-34(33(44)45)23-13-21-12-22(15-23)16-24(34)14-21/h2-3,17-24H,4-16H2,1H3,(H,41,43)(H,44,45).
What are the key properties of 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 670.73 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(2-methoxyethyl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).