1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide

C32H35F2N5O3 — CID 147411887

IUPAC1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide
SMILESCN(C)CCNC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(CC2CCOCC2)c1
InChIInChI=1S/C32H35F2N5O3/c1-39(2)10-9-35-31(40)23-4-5-27(24(18-23)14-20-7-11-42-12-8-20)32(41)36-30-28-17-21(3-6-29(28)37-38-30)13-22-15-25(33)19-26(34)16-22/h3-6,15-20H,7-14H2,1-2H3,(H,35,40)(H2,36,37,38,41)
InChIKeyDQTRJQOEFSFQDA-UHFFFAOYSA-N
MW575.66 g/mol
LogP4.94
Rot. Bonds10

About 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide

1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 147411887) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID147411887
Molecular FormulaC32H35F2N5O3
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC Name1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide
SMILESCN(C)CCNC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(CC2CCOCC2)c1
InChIInChI=1S/C32H35F2N5O3/c1-39(2)10-9-35-31(40)23-4-5-27(24(18-23)14-20-7-11-42-12-8-20)32(41)36-30-28-17-21(3-6-29(28)37-38-30)13-22-15-25(33)19-26(34)16-22/h3-6,15-20H,7-14H2,1-2H3,(H,35,40)(H2,36,37,38,41)
InChIKeyDQTRJQOEFSFQDA-UHFFFAOYSA-N
XLogP4.94
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide (CID 147411887) is 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide is CN(C)CCNC(=O)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(CC2CCOCC2)c1.
What is the InChIKey of 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is DQTRJQOEFSFQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-39(2)10-9-35-31(40)23-4-5-27(24(18-23)14-20-7-11-42-12-8-20)32(41)36-30-28-17-21(3-6-29(28)37-38-30)13-22-15-25(33)19-26(34)16-22/h3-6,15-20H,7-14H2,1-2H3,(H,35,40)(H2,36,37,38,41).
What are the key properties of 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide?
1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 575.66 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-N-[2-(dimethylamino)ethyl]-2-(oxan-4-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 147411887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).