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

C32H36F2N6O2 — CID 172763536

IUPACN-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESCCn1nc(NC(=O)c2ccc(N3CCNCC3)cc2NC2CCOCC2)c2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H36F2N6O2/c1-2-40-30-6-3-21(15-22-16-23(33)19-24(34)17-22)18-28(30)31(38-40)37-32(41)27-5-4-26(39-11-9-35-10-12-39)20-29(27)36-25-7-13-42-14-8-25/h3-6,16-20,25,35-36H,2,7-15H2,1H3,(H,37,38,41)
InChIKeyLZXCRILPPKGBMK-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.18
Rot. Bonds8

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

N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 172763536) has the molecular formula C32H36F2N6O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
PubChem CID172763536
Molecular FormulaC32H36F2N6O2
Molecular Weight574.68 g/mol
Exact Mass574.29
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESCCn1nc(NC(=O)c2ccc(N3CCNCC3)cc2NC2CCOCC2)c2cc(Cc3cc(F)cc(F)c3)ccc21
InChIInChI=1S/C32H36F2N6O2/c1-2-40-30-6-3-21(15-22-16-23(33)19-24(34)17-22)18-28(30)31(38-40)37-32(41)27-5-4-26(39-11-9-35-10-12-39)20-29(27)36-25-7-13-42-14-8-25/h3-6,16-20,25,35-36H,2,7-15H2,1H3,(H,37,38,41)
InChIKeyLZXCRILPPKGBMK-UHFFFAOYSA-N
XLogP5.18
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(3,5-difluorophenyl)methyl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
CID 163646309
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]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
CID 137278696
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
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
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
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 121418191
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[(3R)-1-methylpyrrolidin-3-yl]oxy-2-(oxan-4-ylamino)benzamide
CID 68672191
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[4-[3-[[1-(2,6-dioxopiperidin-3-yl)benzimidazol-5-yl]amino]propyl]piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 169020879
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-2-ylbenzamide
CID 162486097
N-[6-amino-3-[(3,5-difluorophenyl)methyl]cyclohexa-2,4-diene-1-carboximidoyl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
CID 163810860

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 172763536) is N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is CCn1nc(NC(=O)c2ccc(N3CCNCC3)cc2NC2CCOCC2)c2cc(Cc3cc(F)cc(F)c3)ccc21.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The InChIKey is LZXCRILPPKGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O2/c1-2-40-30-6-3-21(15-22-16-23(33)19-24(34)17-22)18-28(30)31(38-40)37-32(41)27-5-4-26(39-11-9-35-10-12-39)20-29(27)36-25-7-13-42-14-8-25/h3-6,16-20,25,35-36H,2,7-15H2,1H3,(H,37,38,41).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 574.68 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-1-ethylindazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 172763536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).