6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide

C29H28F3N7O2 — CID 127035335

IUPAC6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N7O2/c1-2-26(40)39-11-9-38(10-12-39)24-7-5-19(14-22(24)29(30,31)32)37-27-20-13-17(18-4-8-25(33)36-15-18)3-6-23(20)35-16-21(27)28(34)41/h3-8,13-16H,2,9-12H2,1H3,(H2,33,36)(H2,34,41)(H,35,37)
InChIKeyLVCOTOLJLJPJMH-UHFFFAOYSA-N
MW563.58 g/mol
LogP4.80
Rot. Bonds6

About 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide

6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide (PubChem CID 127035335) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
PubChem CID127035335
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H28F3N7O2/c1-2-26(40)39-11-9-38(10-12-39)24-7-5-19(14-22(24)29(30,31)32)37-27-20-13-17(18-4-8-25(33)36-15-18)3-6-23(20)35-16-21(27)28(34)41/h3-8,13-16H,2,9-12H2,1H3,(H2,33,36)(H2,34,41)(H,35,37)
InChIKeyLVCOTOLJLJPJMH-UHFFFAOYSA-N
XLogP4.80
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The IUPAC name of 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide (CID 127035335) is 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide.
What is the SMILES notation for 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The canonical SMILES for 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide is CCC(=O)N1CCN(c2ccc(Nc3c(C(N)=O)cnc4ccc(-c5ccc(N)nc5)cc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
The InChIKey is LVCOTOLJLJPJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-2-26(40)39-11-9-38(10-12-39)24-7-5-19(14-22(24)29(30,31)32)37-27-20-13-17(18-4-8-25(33)36-15-18)3-6-23(20)35-16-21(27)28(34)41/h3-8,13-16H,2,9-12H2,1H3,(H2,33,36)(H2,34,41)(H,35,37).
What are the key properties of 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide?
6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-3-pyridinyl)-4-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)anilino]quinoline-3-carboxamide is sourced from PubChem (CID 127035335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).