4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C29H26F3N7O4 — CID 66836486

IUPAC4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C29H26F3N7O4/c1-43-27(40)18-2-4-21(5-3-18)35-22-16-23(36-25(17-22)37-24-15-20(7-9-33-24)29(30,31)32)19-6-8-34-26(14-19)38-10-12-39(13-11-38)28(41)42/h2-9,14-17H,10-13H2,1H3,(H,41,42)(H2,33,35,36,37)
InChIKeyGZAOQHSNTZYNDO-UHFFFAOYSA-N
MW593.57 g/mol
LogP5.63
Rot. Bonds7

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

4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 66836486) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID66836486
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC Name4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1
InChIInChI=1S/C29H26F3N7O4/c1-43-27(40)18-2-4-21(5-3-18)35-22-16-23(36-25(17-22)37-24-15-20(7-9-33-24)29(30,31)32)19-6-8-34-26(14-19)38-10-12-39(13-11-38)28(41)42/h2-9,14-17H,10-13H2,1H3,(H,41,42)(H2,33,35,36,37)
InChIKeyGZAOQHSNTZYNDO-UHFFFAOYSA-N
XLogP5.63
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 66836486) is 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)cc1.
What is the InChIKey of 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is GZAOQHSNTZYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O4/c1-43-27(40)18-2-4-21(5-3-18)35-22-16-23(36-25(17-22)37-24-15-20(7-9-33-24)29(30,31)32)19-6-8-34-26(14-19)38-10-12-39(13-11-38)28(41)42/h2-9,14-17H,10-13H2,1H3,(H,41,42)(H2,33,35,36,37).
What are the key properties of 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 593.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66836486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).