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

C26H29F2N5O2 — CID 44571336

IUPAC6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1
InChIInChI=1S/C26H29F2N5O2/c1-2-35-24-14-22-18(13-23(24)33-9-3-8-32(10-11-33)17-5-6-17)25(19(15-30-22)26(29)34)31-21-7-4-16(27)12-20(21)28/h4,7,12-15,17H,2-3,5-6,8-11H2,1H3,(H2,29,34)(H,30,31)
InChIKeyXNBYYJPLEOIBSP-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.43
Rot. Bonds7

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

6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (PubChem CID 44571336) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
PubChem CID44571336
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC Name6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
SMILESCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1
InChIInChI=1S/C26H29F2N5O2/c1-2-35-24-14-22-18(13-23(24)33-9-3-8-32(10-11-33)17-5-6-17)25(19(15-30-22)26(29)34)31-21-7-4-16(27)12-20(21)28/h4,7,12-15,17H,2-3,5-6,8-11H2,1H3,(H2,29,34)(H,30,31)
InChIKeyXNBYYJPLEOIBSP-UHFFFAOYSA-N
XLogP4.43
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(3-chloro-2-fluoroanilino)-7-ethoxy-6-piperazin-1-ylquinoline-3-carboxamide
CID 174568681
4-(2,3-dichloroanilino)-7-ethoxy-6-(4-ethylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571191
1-(2,4-difluorophenyl)-3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]cyclohexyl]urea
CID 143389111
6-bromo-4-(2,3-difluoroanilino)-7-ethoxyquinoline-3-carboxamide
CID 68905534
6-[[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]amino]-4-(2-ethoxyanilino)pyridine-3-carboxamide
CID 175501345
6,7-diethoxy-4-[2-ethyl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]anilino]quinoline-3-carboxamide
CID 174524743
4-anilino-6,7-dimethoxyquinoline-3-carboxamide;4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide;4-(2-fluoroanilino)-6,7-dimethoxyquinoline-3-carboxamide
CID 158844867
4-(2,3-dichloroanilino)-6-methoxy-7-(4-methylpiperazin-1-yl)quinoline-3-carboxamide
CID 44571149
6,7-diethoxy-4-[2-ethyl-3-[[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]anilino]quinoline-3-carboxamide
CID 87746328
[4-(2,4-difluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-(2-ethylpiperidin-1-yl)methanone;hydrochloride
CID 146064031
ethyl 2-(2,4-difluoroanilino)-6-(4-methylpiperazin-1-yl)-7-propan-2-yloxyquinoline-3-carboxylate
CID 68887571
4-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-3-methylbenzoic acid
CID 22170208

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The IUPAC name of 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide (CID 44571336) is 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide.
What is the SMILES notation for 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The canonical SMILES for 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1.
What is the InChIKey of 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
The InChIKey is XNBYYJPLEOIBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-2-35-24-14-22-18(13-23(24)33-9-3-8-32(10-11-33)17-5-6-17)25(19(15-30-22)26(29)34)31-21-7-4-16(27)12-20(21)28/h4,7,12-15,17H,2-3,5-6,8-11H2,1H3,(H2,29,34)(H,30,31).
What are the key properties of 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide?
6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-1,4-diazepan-1-yl)-4-(2,4-difluoroanilino)-7-ethoxyquinoline-3-carboxamide is sourced from PubChem (CID 44571336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).