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

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
US10450297, Example 40
CID 57584487
Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-3-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411138
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411245
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411252
Ethyl 4-[[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]benzoate;2,2,2-trifluoroacetic acid
CID 44533806
3-(Trifluoromethyl)-2-(5-(5-(trifluoromethyl)pyridin-2-ylamino)-1,8-naphthyridin-2-yl)isonicotinic acid
CID 49863868
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(piperidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156019572
Methyl 4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1867461

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).