N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide

C25H22BrF2N3O — CID 71577400

IUPACN-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrF2N3O/c1-3-23(16-4-8-19(26)9-5-16)29-25(32)17-7-11-24-21(12-17)15(2)30-31(24)14-18-6-10-20(27)13-22(18)28/h4-13,23H,3,14H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyBKRFQSVDIQWZID-QHCPKHFHSA-N
MW498.37 g/mol
LogP6.31
Rot. Bonds6

About N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide

N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide (PubChem CID 71577400) has the molecular formula C25H22BrF2N3O and a molecular weight of 498.37 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide
PubChem CID71577400
Molecular FormulaC25H22BrF2N3O
Molecular Weight498.37 g/mol
Exact Mass497.09
IUPAC NameN-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide
SMILESCC[C@H](NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(F)cc1F)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrF2N3O/c1-3-23(16-4-8-19(26)9-5-16)29-25(32)17-7-11-24-21(12-17)15(2)30-31(24)14-18-6-10-20(27)13-22(18)28/h4-13,23H,3,14H2,1-2H3,(H,29,32)/t23-/m0/s1
InChIKeyBKRFQSVDIQWZID-QHCPKHFHSA-N
XLogP6.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide (CID 71577400) is N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide is CC[C@H](NC(=O)c1ccc2c(c1)c(C)nn2Cc1ccc(F)cc1F)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide?
The InChIKey is BKRFQSVDIQWZID-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22BrF2N3O/c1-3-23(16-4-8-19(26)9-5-16)29-25(32)17-7-11-24-21(12-17)15(2)30-31(24)14-18-6-10-20(27)13-22(18)28/h4-13,23H,3,14H2,1-2H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide?
N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide has a molecular weight of 498.37 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)propyl]-1-[(2,4-difluorophenyl)methyl]-3-methylindazole-5-carboxamide is sourced from PubChem (CID 71577400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).