3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C19H16BrF4N5O2 — CID 139331201

IUPAC3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)c(F)cc34)n2)C1
InChIInChI=1S/C19H16BrF4N5O2/c20-13-5-15-10(4-14(13)21)11(6-25-15)16-12(19(22,23)24)7-26-17(28-16)27-9-2-1-3-29(8-9)18(30)31/h4-7,9,25H,1-3,8H2,(H,30,31)(H,26,27,28)
InChIKeySZAYIMYZUNXJSB-UHFFFAOYSA-N
MW502.27 g/mol
LogP5.10
Rot. Bonds3

About 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 139331201) has the molecular formula C19H16BrF4N5O2 and a molecular weight of 502.27 g/mol. Its IUPAC name is 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID139331201
Molecular FormulaC19H16BrF4N5O2
Molecular Weight502.27 g/mol
Exact Mass501.04
IUPAC Name3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)c(F)cc34)n2)C1
InChIInChI=1S/C19H16BrF4N5O2/c20-13-5-15-10(4-14(13)21)11(6-25-15)16-12(19(22,23)24)7-26-17(28-16)27-9-2-1-3-29(8-9)18(30)31/h4-7,9,25H,1-3,8H2,(H,30,31)(H,26,27,28)
InChIKeySZAYIMYZUNXJSB-UHFFFAOYSA-N
XLogP5.10
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.27
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 139331201) is 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(Br)c(F)cc34)n2)C1.
What is the InChIKey of 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is SZAYIMYZUNXJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4N5O2/c20-13-5-15-10(4-14(13)21)11(6-25-15)16-12(19(22,23)24)7-26-17(28-16)27-9-2-1-3-29(8-9)18(30)31/h4-7,9,25H,1-3,8H2,(H,30,31)(H,26,27,28).
What are the key properties of 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 502.27 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-bromo-5-fluoro-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 139331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).