N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

C37H38F2N6O3 — CID 135378491

IUPACN-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESCOc1cccc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCNCC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H38F2N6O3/c1-47-30-4-2-3-24(18-30)32-22-35-33(19-25(32)15-23-16-26(38)20-27(39)17-23)36(44-43-35)42-37(46)31-6-5-29(45-11-9-40-10-12-45)21-34(31)41-28-7-13-48-14-8-28/h2-6,16-22,28,40-41H,7-15H2,1H3,(H2,42,43,44,46)
InChIKeyFCLKFNFPUYXXEJ-UHFFFAOYSA-N
MW652.75 g/mol
LogP6.36
Rot. Bonds9

About N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 135378491) has the molecular formula C37H38F2N6O3 and a molecular weight of 652.75 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
PubChem CID135378491
Molecular FormulaC37H38F2N6O3
Molecular Weight652.75 g/mol
Exact Mass652.30
IUPAC NameN-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
SMILESCOc1cccc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCNCC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C37H38F2N6O3/c1-47-30-4-2-3-24(18-30)32-22-35-33(19-25(32)15-23-16-26(38)20-27(39)17-23)36(44-43-35)42-37(46)31-6-5-29(45-11-9-40-10-12-45)21-34(31)41-28-7-13-48-14-8-28/h2-6,16-22,28,40-41H,7-15H2,1H3,(H2,42,43,44,46)
InChIKeyFCLKFNFPUYXXEJ-UHFFFAOYSA-N
XLogP6.36
TPSA103.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 135378491) is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is COc1cccc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCNCC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
The InChIKey is FCLKFNFPUYXXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O3/c1-47-30-4-2-3-24(18-30)32-22-35-33(19-25(32)15-23-16-26(38)20-27(39)17-23)36(44-43-35)42-37(46)31-6-5-29(45-11-9-40-10-12-45)21-34(31)41-28-7-13-48-14-8-28/h2-6,16-22,28,40-41H,7-15H2,1H3,(H2,42,43,44,46).
What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?
N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 652.75 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-methoxyphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 135378491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).