N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide

C30H32F2N6O2 — CID 162486097

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(C2CNCCN2)cc1NC1CCOCC1
InChIInChI=1S/C30H32F2N6O2/c31-21-12-19(13-22(32)16-21)11-18-1-4-26-25(14-18)29(38-37-26)36-30(39)24-3-2-20(28-17-33-7-8-34-28)15-27(24)35-23-5-9-40-10-6-23/h1-4,12-16,23,28,33-35H,5-11,17H2,(H2,36,37,38,39)
InChIKeyRKGYKKQHRREGIF-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.51
Rot. Bonds7

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide (PubChem CID 162486097) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
PubChem CID162486097
Molecular FormulaC30H32F2N6O2
Molecular Weight546.62 g/mol
Exact Mass546.26
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
SMILESO=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(C2CNCCN2)cc1NC1CCOCC1
InChIInChI=1S/C30H32F2N6O2/c31-21-12-19(13-22(32)16-21)11-18-1-4-26-25(14-18)29(38-37-26)36-30(39)24-3-2-20(28-17-33-7-8-34-28)15-27(24)35-23-5-9-40-10-6-23/h1-4,12-16,23,28,33-35H,5-11,17H2,(H2,36,37,38,39)
InChIKeyRKGYKKQHRREGIF-UHFFFAOYSA-N
XLogP4.51
TPSA103.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-(dimethylamino)ethylsulfanyl]-2-(oxan-4-ylamino)benzamide
CID 156869903
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(oxan-4-ylamino)benzamide
CID 156869957
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl-methylamino]-2-(oxan-4-ylamino)benzamide
CID 156869877
[1-[[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]methyl]piperidin-2-yl] 2,2,2-trifluoroacetate
CID 140556886
3,5-dideuterio-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 146444358
N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-(piperidin-1-ylmethyl)benzamide
CID 59437058
tert-butyl 3-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]azetidine-1-carboxylate
CID 167435622
tert-butyl 3-[[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]methyl]azetidine-1-carboxylate
CID 167435784
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
CID 158328882
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide;2,2,2-trifluoroacetic acid
CID 175869645

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide (CID 162486097) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide is O=C(Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12)c1ccc(C2CNCCN2)cc1NC1CCOCC1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide?
The InChIKey is RKGYKKQHRREGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c31-21-12-19(13-22(32)16-21)11-18-1-4-26-25(14-18)29(38-37-26)36-30(39)24-3-2-20(28-17-33-7-8-34-28)15-27(24)35-23-5-9-40-10-6-23/h1-4,12-16,23,28,33-35H,5-11,17H2,(H2,36,37,38,39).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide has a molecular weight of 546.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide is sourced from PubChem (CID 162486097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).