4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide

C25H23ClFN5O3 — CID 171645821

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(C(N)=O)cc34)cc2F)cn1
InChIInChI=1S/C25H23ClFN5O3/c1-25(2,3)32-13-16(12-30-32)31-23(33)10-15-9-18(26)22(11-19(15)27)35-21-6-7-29-20-5-4-14(24(28)34)8-17(20)21/h4-9,11-13H,10H2,1-3H3,(H2,28,34)(H,31,33)
InChIKeyGESZXZUHZSGNLO-UHFFFAOYSA-N
MW495.94 g/mol
LogP5.05
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide (PubChem CID 171645821) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
PubChem CID171645821
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide
SMILESCC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(C(N)=O)cc34)cc2F)cn1
InChIInChI=1S/C25H23ClFN5O3/c1-25(2,3)32-13-16(12-30-32)31-23(33)10-15-9-18(26)22(11-19(15)27)35-21-6-7-29-20-5-4-14(24(28)34)8-17(20)21/h4-9,11-13H,10H2,1-3H3,(H2,28,34)(H,31,33)
InChIKeyGESZXZUHZSGNLO-UHFFFAOYSA-N
XLogP5.05
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide 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-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide (CID 171645821) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide is CC(C)(C)n1cc(NC(=O)Cc2cc(Cl)c(Oc3ccnc4ccc(C(N)=O)cc34)cc2F)cn1.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?
The InChIKey is GESZXZUHZSGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-25(2,3)32-13-16(12-30-32)31-23(33)10-15-9-18(26)22(11-19(15)27)35-21-6-7-29-20-5-4-14(24(28)34)8-17(20)21/h4-9,11-13H,10H2,1-3H3,(H2,28,34)(H,31,33).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide has a molecular weight of 495.94 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-5-fluorophenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 171645821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).