1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid

C27H20F6N6O3 — CID 59811140

IUPAC1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C27H20F6N6O3/c28-26(29,30)15-3-5-16(6-4-15)35-21-17-7-8-19(20-18(27(31,32)33)2-1-11-34-20)36-22(17)38-23(37-21)24(40)39-12-9-14(10-13-39)25(41)42/h1-8,11,14H,9-10,12-13H2,(H,41,42)(H,35,36,37,38)
InChIKeyACTVGFWWZVIVKN-UHFFFAOYSA-N
MW590.48 g/mol
LogP5.80
Rot. Bonds5

About 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid

1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 59811140) has the molecular formula C27H20F6N6O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID59811140
Molecular FormulaC27H20F6N6O3
Molecular Weight590.48 g/mol
Exact Mass590.15
IUPAC Name1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)nc3n2)CC1
InChIInChI=1S/C27H20F6N6O3/c28-26(29,30)15-3-5-16(6-4-15)35-21-17-7-8-19(20-18(27(31,32)33)2-1-11-34-20)36-22(17)38-23(37-21)24(40)39-12-9-14(10-13-39)25(41)42/h1-8,11,14H,9-10,12-13H2,(H,41,42)(H,35,36,37,38)
InChIKeyACTVGFWWZVIVKN-UHFFFAOYSA-N
XLogP5.80
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid (CID 59811140) is 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2nc(Nc3ccc(C(F)(F)F)cc3)c3ccc(-c4ncccc4C(F)(F)F)nc3n2)CC1.
What is the InChIKey of 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is ACTVGFWWZVIVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O3/c28-26(29,30)15-3-5-16(6-4-15)35-21-17-7-8-19(20-18(27(31,32)33)2-1-11-34-20)36-22(17)38-23(37-21)24(40)39-12-9-14(10-13-39)25(41)42/h1-8,11,14H,9-10,12-13H2,(H,41,42)(H,35,36,37,38).
What are the key properties of 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid?
1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 590.48 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(trifluoromethyl)anilino]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyrimidine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59811140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).