N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide

C26H31ClFN5O3 — CID 145053248

IUPACN-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
SMILESCOc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)CCCN4CCC(C)CC4)cc23)cc1F
InChIInChI=1S/C26H31ClFN5O3/c1-16-8-11-33(12-9-16)10-4-5-24(34)30-21-14-18-20(15-23(21)36-3)31-32-26(27)25(18)29-17-6-7-22(35-2)19(28)13-17/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,29,31)(H,30,34)
InChIKeyUDDAMNUIAIJTGX-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.63
Rot. Bonds9

About N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide

N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide (PubChem CID 145053248) has the molecular formula C26H31ClFN5O3 and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
PubChem CID145053248
Molecular FormulaC26H31ClFN5O3
Molecular Weight516.02 g/mol
Exact Mass515.21
IUPAC NameN-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide
SMILESCOc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)CCCN4CCC(C)CC4)cc23)cc1F
InChIInChI=1S/C26H31ClFN5O3/c1-16-8-11-33(12-9-16)10-4-5-24(34)30-21-14-18-20(15-23(21)36-3)31-32-26(27)25(18)29-17-6-7-22(35-2)19(28)13-17/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,29,31)(H,30,34)
InChIKeyUDDAMNUIAIJTGX-UHFFFAOYSA-N
XLogP5.63
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(2-methyl-4H-pyrimidin-3-yl)but-2-enamide
CID 145053246
N-[1-(4-fluoro-3-methoxyanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148226
N-[1-(3-chloro-4-fluoroanilino)-6-methoxyisoquinolin-7-yl]-4-[(3S)-3-fluoropyrrolidin-1-yl]butanamide
CID 169148202
N-[1-(4-fluoro-3-propan-2-ylanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148285
N-[1-(3,4-dichloroanilino)-6-methoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148268
(E)-N-[3-acetyl-4-(4-chloro-3-fluoroanilino)-7-methoxycinnolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 145053251
3-fluoro-4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416969
N-[1-(3-chloro-4-fluoroanilino)-6-propoxyisoquinolin-7-yl]-4-piperidin-1-ylbutanamide
CID 169148169
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]acetamide
CID 90646814
[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
CID 154290494
N-[3-acetyl-4-(3,4-dichloroanilino)-7-[(2-methylpropan-2-yl)oxy]cinnolin-6-yl]-6-cyclopentylhexanamide
CID 145053272
1-(3,4-difluorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]triazole-4-carboxamide
CID 127053158

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide?
The IUPAC name of N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide (CID 145053248) is N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide.
What is the SMILES notation for N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide?
The canonical SMILES for N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide is COc1ccc(Nc2c(Cl)nnc3cc(OC)c(NC(=O)CCCN4CCC(C)CC4)cc23)cc1F.
What is the InChIKey of N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide?
The InChIKey is UDDAMNUIAIJTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFN5O3/c1-16-8-11-33(12-9-16)10-4-5-24(34)30-21-14-18-20(15-23(21)36-3)31-32-26(27)25(18)29-17-6-7-22(35-2)19(28)13-17/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,29,31)(H,30,34).
What are the key properties of N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide?
N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide has a molecular weight of 516.02 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(3-fluoro-4-methoxyanilino)-7-methoxycinnolin-6-yl]-4-(4-methylpiperidin-1-yl)butanamide is sourced from PubChem (CID 145053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).