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

C37H43F3N4O6 — CID 170415076

IUPAC2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCOCC3)c3cc(OCCC4CCOCC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C37H43F3N4O6/c38-37(39,40)32-29(34(45)43-36(35(46)47)24-14-22-13-23(16-24)17-25(36)15-22)19-41-33(42-32)30-20-44(26-6-10-49-11-7-26)31-18-27(1-2-28(30)31)50-12-5-21-3-8-48-9-4-21/h1-2,18-26H,3-17H2,(H,43,45)(H,46,47)
InChIKeyJVKDZZMBFZKSQD-UHFFFAOYSA-N
MW696.77 g/mol
LogP6.67
Rot. Bonds9

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

2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415076) has the molecular formula C37H43F3N4O6 and a molecular weight of 696.77 g/mol. Its IUPAC name is 2-[[2-[1-(oxan-4-yl)-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-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415076
Molecular FormulaC37H43F3N4O6
Molecular Weight696.77 g/mol
Exact Mass696.31
IUPAC Name2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCOCC3)c3cc(OCCC4CCOCC4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C37H43F3N4O6/c38-37(39,40)32-29(34(45)43-36(35(46)47)24-14-22-13-23(16-24)17-25(36)15-22)19-41-33(42-32)30-20-44(26-6-10-49-11-7-26)31-18-27(1-2-28(30)31)50-12-5-21-3-8-48-9-4-21/h1-2,18-26H,3-17H2,(H,43,45)(H,46,47)
InChIKeyJVKDZZMBFZKSQD-UHFFFAOYSA-N
XLogP6.67
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.77
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(oxan-4-yl)-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-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415076) is 2-[[2-[1-(oxan-4-yl)-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-(oxan-4-yl)-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-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCOCC3)c3cc(OCCC4CCOCC4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is JVKDZZMBFZKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N4O6/c38-37(39,40)32-29(34(45)43-36(35(46)47)24-14-22-13-23(16-24)17-25(36)15-22)19-41-33(42-32)30-20-44(26-6-10-49-11-7-26)31-18-27(1-2-28(30)31)50-12-5-21-3-8-48-9-4-21/h1-2,18-26H,3-17H2,(H,43,45)(H,46,47).
What are the key properties of 2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 696.77 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(oxan-4-yl)-6-[2-(oxan-4-yl)ethoxy]indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).