3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide

C29H31F3N6O — CID 142797104

IUPAC3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)c(NCCCF)c2-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
InChIInChI=1S/C29H31F3N6O/c1-37-9-11-38(12-10-37)25-6-4-22(29(33)39)27(34-8-2-7-30)26(25)28-23-16-18(3-5-24(23)35-36-28)13-19-14-20(31)17-21(32)15-19/h3-6,14-17,34H,2,7-13H2,1H3,(H2,33,39)(H,35,36)
InChIKeyDFAKBEQGAQPIRI-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.72
Rot. Bonds9

About 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide

3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 142797104) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID142797104
Molecular FormulaC29H31F3N6O
Molecular Weight536.60 g/mol
Exact Mass536.25
IUPAC Name3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(N)=O)c(NCCCF)c2-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
InChIInChI=1S/C29H31F3N6O/c1-37-9-11-38(12-10-37)25-6-4-22(29(33)39)27(34-8-2-7-30)26(25)28-23-16-18(3-5-24(23)35-36-28)13-19-14-20(31)17-21(32)15-19/h3-6,14-17,34H,2,7-13H2,1H3,(H2,33,39)(H,35,36)
InChIKeyDFAKBEQGAQPIRI-UHFFFAOYSA-N
XLogP4.72
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 142797104) is 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c(NCCCF)c2-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1.
What is the InChIKey of 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is DFAKBEQGAQPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-37-9-11-38(12-10-37)25-6-4-22(29(33)39)27(34-8-2-7-30)26(25)28-23-16-18(3-5-24(23)35-36-28)13-19-14-20(31)17-21(32)15-19/h3-6,14-17,34H,2,7-13H2,1H3,(H2,33,39)(H,35,36).
What are the key properties of 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide?
3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 536.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 142797104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).