1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid

C28H30F3N7O3 — CID 119098914

IUPAC1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCN(C(=O)N4CCCC(C(=O)O)C4)CC3)nc2)c1
InChIInChI=1S/C28H30F3N7O3/c1-18-13-22(34-24(14-18)35-23-15-21(6-7-32-23)28(29,30)31)19-4-5-25(33-16-19)36-9-11-37(12-10-36)27(41)38-8-2-3-20(17-38)26(39)40/h4-7,13-16,20H,2-3,8-12,17H2,1H3,(H,39,40)(H,32,34,35)
InChIKeyQOLWWIJCJNJGEC-UHFFFAOYSA-N
MW569.59 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid

1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119098914) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid
PubChem CID119098914
Molecular FormulaC28H30F3N7O3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCN(C(=O)N4CCCC(C(=O)O)C4)CC3)nc2)c1
InChIInChI=1S/C28H30F3N7O3/c1-18-13-22(34-24(14-18)35-23-15-21(6-7-32-23)28(29,30)31)19-4-5-25(33-16-19)36-9-11-37(12-10-36)27(41)38-8-2-3-20(17-38)26(39)40/h4-7,13-16,20H,2-3,8-12,17H2,1H3,(H,39,40)(H,32,34,35)
InChIKeyQOLWWIJCJNJGEC-UHFFFAOYSA-N
XLogP4.65
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid (CID 119098914) is 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCN(C(=O)N4CCCC(C(=O)O)C4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QOLWWIJCJNJGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c1-18-13-22(34-24(14-18)35-23-15-21(6-7-32-23)28(29,30)31)19-4-5-25(33-16-19)36-9-11-37(12-10-36)27(41)38-8-2-3-20(17-38)26(39)40/h4-7,13-16,20H,2-3,8-12,17H2,1H3,(H,39,40)(H,32,34,35).
What are the key properties of 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid?
1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 569.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119098914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).