N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide

C27H28FN5O — CID 155208887

IUPACN-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c2)c(F)c1
InChIInChI=1S/C27H28FN5O/c1-17-3-10-24(23(28)15-17)29-21-8-9-22-25(16-21)31-32-26(22)30-27(34)20-6-4-18(5-7-20)19-11-13-33(2)14-12-19/h3-10,15-16,19,29H,11-14H2,1-2H3,(H2,30,31,32,34)
InChIKeyYIIQKDKOFWCHQW-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.82
Rot. Bonds5

About N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide

N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide (PubChem CID 155208887) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
PubChem CID155208887
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC NameN-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c2)c(F)c1
InChIInChI=1S/C27H28FN5O/c1-17-3-10-24(23(28)15-17)29-21-8-9-22-25(16-21)31-32-26(22)30-27(34)20-6-4-18(5-7-20)19-11-13-33(2)14-12-19/h3-10,15-16,19,29H,11-14H2,1-2H3,(H2,30,31,32,34)
InChIKeyYIIQKDKOFWCHQW-UHFFFAOYSA-N
XLogP5.82
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(2-fluoroanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208863
N-[6-(2-fluoro-4-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208882
tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773518
N-[6-(2-fluoro-N-methylanilino)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155208901
N-(8-fluoroquinoxalin-5-yl)-4-(1-methylpiperidin-4-yl)benzamide
CID 171471671
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530
4-(1-methylpiperidin-4-yl)-N-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]benzamide
CID 144638426
N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide
CID 118119285
4-(1-methylpiperidin-4-yl)oxy-N-[6-(2-phenylmethoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982585
4-(4-methylpiperazin-1-yl)-N-[6-(2-phenoxyethoxy)-1H-indazol-3-yl]benzamide
CID 70982216
2,6-difluoro-N-[6-(3-methylphenyl)-1H-indazol-3-yl]benzamide
CID 69063668
2,3,4,5-tetrafluoro-N-[6-(4-methylphenyl)-1H-indazol-3-yl]benzamide
CID 87678347

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide (CID 155208887) is N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide is Cc1ccc(Nc2ccc3c(NC(=O)c4ccc(C5CCN(C)CC5)cc4)n[nH]c3c2)c(F)c1.
What is the InChIKey of N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is YIIQKDKOFWCHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-17-3-10-24(23(28)15-17)29-21-8-9-22-25(16-21)31-32-26(22)30-27(34)20-6-4-18(5-7-20)19-11-13-33(2)14-12-19/h3-10,15-16,19,29H,11-14H2,1-2H3,(H2,30,31,32,34).
What are the key properties of N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide?
N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 457.55 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-fluoro-4-methylanilino)-1H-indazol-3-yl]-4-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 155208887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).