[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone

C34H33BrF2N4O3 — CID 147426344

IUPAC[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone
SMILESCc1cc(-n2ncc(C(=O)C3=Cc4cc(OC5CCN(C(C)C)CC5)c(Br)cc4C3)c2N)c(F)cc1Oc1ccccc1F
InChIInChI=1S/C34H33BrF2N4O3/c1-19(2)40-10-8-24(9-11-40)43-32-16-22-14-23(13-21(22)15-26(32)35)33(42)25-18-39-41(34(25)38)29-12-20(3)31(17-28(29)37)44-30-7-5-4-6-27(30)36/h4-7,12,14-19,24H,8-11,13,38H2,1-3H3
InChIKeyDTLSMKRRULHMID-UHFFFAOYSA-N
MW663.56 g/mol
LogP7.67
Rot. Bonds8

About [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone

[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone (PubChem CID 147426344) has the molecular formula C34H33BrF2N4O3 and a molecular weight of 663.56 g/mol. Its IUPAC name is [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone
PubChem CID147426344
Molecular FormulaC34H33BrF2N4O3
Molecular Weight663.56 g/mol
Exact Mass662.17
IUPAC Name[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone
SMILESCc1cc(-n2ncc(C(=O)C3=Cc4cc(OC5CCN(C(C)C)CC5)c(Br)cc4C3)c2N)c(F)cc1Oc1ccccc1F
InChIInChI=1S/C34H33BrF2N4O3/c1-19(2)40-10-8-24(9-11-40)43-32-16-22-14-23(13-21(22)15-26(32)35)33(42)25-18-39-41(34(25)38)29-12-20(3)31(17-28(29)37)44-30-7-5-4-6-27(30)36/h4-7,12,14-19,24H,8-11,13,38H2,1-3H3
InChIKeyDTLSMKRRULHMID-UHFFFAOYSA-N
XLogP7.67
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.56
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone (CID 147426344) is [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone is Cc1cc(-n2ncc(C(=O)C3=Cc4cc(OC5CCN(C(C)C)CC5)c(Br)cc4C3)c2N)c(F)cc1Oc1ccccc1F.
What is the InChIKey of [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone?
The InChIKey is DTLSMKRRULHMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrF2N4O3/c1-19(2)40-10-8-24(9-11-40)43-32-16-22-14-23(13-21(22)15-26(32)35)33(42)25-18-39-41(34(25)38)29-12-20(3)31(17-28(29)37)44-30-7-5-4-6-27(30)36/h4-7,12,14-19,24H,8-11,13,38H2,1-3H3.
What are the key properties of [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone?
[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone has a molecular weight of 663.56 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-5-methylphenyl]pyrazol-4-yl]-[6-bromo-5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-inden-2-yl]methanone is sourced from PubChem (CID 147426344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).