4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide

C22H23ClFN5O2 — CID 174568681

IUPAC4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCNCC1
InChIInChI=1S/C22H23ClFN5O2/c1-2-31-19-11-17-13(10-18(19)29-8-6-26-7-9-29)21(14(12-27-17)22(25)30)28-16-5-3-4-15(23)20(16)24/h3-5,10-12,26H,2,6-9H2,1H3,(H2,25,30)(H,27,28)
InChIKeyVHOMGCMJLJOPOU-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.68
Rot. Bonds6

About 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide

4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide (PubChem CID 174568681) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide
PubChem CID174568681
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCNCC1
InChIInChI=1S/C22H23ClFN5O2/c1-2-31-19-11-17-13(10-18(19)29-8-6-26-7-9-29)21(14(12-27-17)22(25)30)28-16-5-3-4-15(23)20(16)24/h3-5,10-12,26H,2,6-9H2,1H3,(H2,25,30)(H,27,28)
InChIKeyVHOMGCMJLJOPOU-UHFFFAOYSA-N
XLogP3.68
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide (CID 174568681) is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCNCC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide?
The InChIKey is VHOMGCMJLJOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-2-31-19-11-17-13(10-18(19)29-8-6-26-7-9-29)21(14(12-27-17)22(25)30)28-16-5-3-4-15(23)20(16)24/h3-5,10-12,26H,2,6-9H2,1H3,(H2,25,30)(H,27,28).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide has a molecular weight of 443.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide is sourced from PubChem (CID 174568681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).