4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

C22H24ClFN6O2 — CID 53326699

IUPAC4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-3-32-18-12-16-13(11-17(18)30-9-7-29(2)8-10-30)20(21(22(25)31)28-27-16)26-15-6-4-5-14(23)19(15)24/h4-6,11-12H,3,7-10H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyRFGZHWGKKIBYCG-UHFFFAOYSA-N
MW458.93 g/mol
LogP3.42
Rot. Bonds6

About 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide

4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (PubChem CID 53326699) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
PubChem CID53326699
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
SMILESCCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1
InChIInChI=1S/C22H24ClFN6O2/c1-3-32-18-12-16-13(11-17(18)30-9-7-29(2)8-10-30)20(21(22(25)31)28-27-16)26-15-6-4-5-14(23)19(15)24/h4-6,11-12H,3,7-10H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyRFGZHWGKKIBYCG-UHFFFAOYSA-N
XLogP3.42
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-Fluoro-4-methylanilino)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methoxycinnoline-3-carboxamide
CID 25001557
4-(2,4-Difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 25001849
4-(2-Fluoro-4-methylphenylamino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 25001850
4-(2,4-Difluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 51346808
4-(2-Fluoro-5-methylanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53320169
4-(3-Chloro-2-fluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53321481
7-Ethoxy-4-(2-fluoro-5-methylanilino)-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide
CID 53326698
4-(2,3-Dichloroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 24759558
4-(3-Chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 24759665
6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-(2-fluoro-4-methylphenylamino)-7-methoxycinnoline-3-carboxamide
CID 24864147
4-(2-Fluoro-4-methylanilino)-7-methoxy-6-(1-propan-2-ylpiperidin-4-yl)cinnoline-3-carboxamide
CID 25001553
4-(2-Fluoro-4-methylanilino)-6-[1-(2-hydroxyethyl)piperidin-4-yl]-7-methoxycinnoline-3-carboxamide
CID 25001554

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide (CID 53326699) is 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is CCOc1cc2nnc(C(N)=O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1.
What is the InChIKey of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
The InChIKey is RFGZHWGKKIBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-3-32-18-12-16-13(11-17(18)30-9-7-29(2)8-10-30)20(21(22(25)31)28-27-16)26-15-6-4-5-14(23)19(15)24/h4-6,11-12H,3,7-10H2,1-2H3,(H2,25,31)(H,26,27).
What are the key properties of 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide?
4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 53326699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).