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

C33H37F3N4O5 — CID 170415058

IUPAC2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCn1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C33H37F3N4O5/c1-40-17-26(24-3-2-23(15-27(24)40)45-9-6-18-4-7-44-8-5-18)29-37-16-25(28(38-29)33(34,35)36)30(41)39-32(31(42)43)21-11-19-10-20(13-21)14-22(32)12-19/h2-3,15-22H,4-14H2,1H3,(H,39,41)(H,42,43)
InChIKeySNBNNKMVFBGNBS-UHFFFAOYSA-N
MW626.68 g/mol
LogP5.86
Rot. Bonds8

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

2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415058) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is 2-[[2-[1-methyl-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-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415058
Molecular FormulaC33H37F3N4O5
Molecular Weight626.68 g/mol
Exact Mass626.27
IUPAC Name2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCn1cc(-c2ncc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)c(C(F)(F)F)n2)c2ccc(OCCC3CCOCC3)cc21
InChIInChI=1S/C33H37F3N4O5/c1-40-17-26(24-3-2-23(15-27(24)40)45-9-6-18-4-7-44-8-5-18)29-37-16-25(28(38-29)33(34,35)36)30(41)39-32(31(42)43)21-11-19-10-20(13-21)14-22(32)12-19/h2-3,15-22H,4-14H2,1H3,(H,39,41)(H,42,43)
InChIKeySNBNNKMVFBGNBS-UHFFFAOYSA-N
XLogP5.86
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-methyl-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-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415058) is 2-[[2-[1-methyl-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-methyl-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-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is Cn1cc(-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-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is SNBNNKMVFBGNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-40-17-26(24-3-2-23(15-27(24)40)45-9-6-18-4-7-44-8-5-18)29-37-16-25(28(38-29)33(34,35)36)30(41)39-32(31(42)43)21-11-19-10-20(13-21)14-22(32)12-19/h2-3,15-22H,4-14H2,1H3,(H,39,41)(H,42,43).
What are the key properties of 2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 626.68 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-methyl-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).