4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C27H23F3N8O3 — CID 66836618

IUPAC4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccnc(N3CCN(C(=O)O)CC3)c2)c1)c1cccnc1
InChIInChI=1S/C27H23F3N8O3/c28-27(29,30)19-4-7-32-22(13-19)36-23-15-20(34-25(39)18-2-1-5-31-16-18)14-21(35-23)17-3-6-33-24(12-17)37-8-10-38(11-9-37)26(40)41/h1-7,12-16H,8-11H2,(H,40,41)(H2,32,34,35,36,39)
InChIKeyCWXZCEQZXLFNOG-UHFFFAOYSA-N
MW564.53 g/mol
LogP4.75
Rot. Bonds6

About 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836618) has the molecular formula C27H23F3N8O3 and a molecular weight of 564.53 g/mol. Its IUPAC name is 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836618
Molecular FormulaC27H23F3N8O3
Molecular Weight564.53 g/mol
Exact Mass564.18
IUPAC Name4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccnc(N3CCN(C(=O)O)CC3)c2)c1)c1cccnc1
InChIInChI=1S/C27H23F3N8O3/c28-27(29,30)19-4-7-32-22(13-19)36-23-15-20(34-25(39)18-2-1-5-31-16-18)14-21(35-23)17-3-6-33-24(12-17)37-8-10-38(11-9-37)26(40)41/h1-7,12-16H,8-11H2,(H,40,41)(H2,32,34,35,36,39)
InChIKeyCWXZCEQZXLFNOG-UHFFFAOYSA-N
XLogP4.75
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.53
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836618) is 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is O=C(Nc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccnc(N3CCN(C(=O)O)CC3)c2)c1)c1cccnc1.
What is the InChIKey of 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is CWXZCEQZXLFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O3/c28-27(29,30)19-4-7-32-22(13-19)36-23-15-20(34-25(39)18-2-1-5-31-16-18)14-21(35-23)17-3-6-33-24(12-17)37-8-10-38(11-9-37)26(40)41/h1-7,12-16H,8-11H2,(H,40,41)(H2,32,34,35,36,39).
What are the key properties of 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 564.53 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(pyridine-3-carbonylamino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).