N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C32H37FN6O2 — CID 59577340

IUPACN-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCc1ccc(F)cc1Cc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIInChI=1S/C32H37FN6O2/c1-21-3-5-24(33)19-23(21)17-22-4-8-29-28(18-22)31(37-36-29)35-32(40)27-7-6-26(39-13-11-38(2)12-14-39)20-30(27)34-25-9-15-41-16-10-25/h3-8,18-20,25,34H,9-17H2,1-2H3,(H2,35,36,37,40)
InChIKeyZCTFOPDXSRRCIE-UHFFFAOYSA-N
MW556.69 g/mol
LogP5.20
Rot. Bonds7

About N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 59577340) has the molecular formula C32H37FN6O2 and a molecular weight of 556.69 g/mol. Its IUPAC name is N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
PubChem CID59577340
Molecular FormulaC32H37FN6O2
Molecular Weight556.69 g/mol
Exact Mass556.30
IUPAC NameN-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
SMILESCc1ccc(F)cc1Cc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1
InChIInChI=1S/C32H37FN6O2/c1-21-3-5-24(33)19-23(21)17-22-4-8-29-28(18-22)31(37-36-29)35-32(40)27-7-6-26(39-13-11-38(2)12-14-39)20-30(27)34-25-9-15-41-16-10-25/h3-8,18-20,25,34H,9-17H2,1-2H3,(H2,35,36,37,40)
InChIKeyZCTFOPDXSRRCIE-UHFFFAOYSA-N
XLogP5.20
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The IUPAC name of N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 59577340) is N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is Cc1ccc(F)cc1Cc1ccc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3NC3CCOCC3)c2c1.
What is the InChIKey of N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
The InChIKey is ZCTFOPDXSRRCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O2/c1-21-3-5-24(33)19-23(21)17-22-4-8-29-28(18-22)31(37-36-29)35-32(40)27-7-6-26(39-13-11-38(2)12-14-39)20-30(27)34-25-9-15-41-16-10-25/h3-8,18-20,25,34H,9-17H2,1-2H3,(H2,35,36,37,40).
What are the key properties of N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?
N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 556.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-fluoro-2-methylphenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59577340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).