6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide

C25H27F2N5O2 — CID 44571308

IUPAC6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-2-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)16-4-5-16)24(18(14-29-21)25(28)33)30-20-6-3-15(26)11-19(20)27/h3,6,11-14,16H,2,4-5,7-10H2,1H3,(H2,28,33)(H,29,30)
InChIKeyNHHQYRXTLMSJAV-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.04
Rot. Bonds7

About 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide

6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (PubChem CID 44571308) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
PubChem CID44571308
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C2CC2)CC1
InChIInChI=1S/C25H27F2N5O2/c1-2-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)16-4-5-16)24(18(14-29-21)25(28)33)30-20-6-3-15(26)11-19(20)27/h3,6,11-14,16H,2,4-5,7-10H2,1H3,(H2,28,33)(H,29,30)
InChIKeyNHHQYRXTLMSJAV-UHFFFAOYSA-N
XLogP4.04
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The IUPAC name of 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (CID 44571308) is 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.
What is the SMILES notation for 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The canonical SMILES for 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C2CC2)CC1.
What is the InChIKey of 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The InChIKey is NHHQYRXTLMSJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-2-34-23-13-21-17(12-22(23)32-9-7-31(8-10-32)16-4-5-16)24(18(14-29-21)25(28)33)30-20-6-3-15(26)11-19(20)27/h3,6,11-14,16H,2,4-5,7-10H2,1H3,(H2,28,33)(H,29,30).
What are the key properties of 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropylpiperazin-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is sourced from PubChem (CID 44571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).