[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone

C33H32F2N4O2 — CID 161151834

IUPAC[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone
SMILESCC(C)N1CCC(c2cc3c(cc2F)CC(C(=O)c2cnn(-c4ccc(Oc5cccc(F)c5)cc4)c2N)=C3)CC1
InChIInChI=1S/C33H32F2N4O2/c1-20(2)38-12-10-21(11-13-38)29-16-22-14-24(15-23(22)17-31(29)35)32(40)30-19-37-39(33(30)36)26-6-8-27(9-7-26)41-28-5-3-4-25(34)18-28/h3-9,14,16-21H,10-13,15,36H2,1-2H3
InChIKeyUOTZDGRVBSDIEC-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.94
Rot. Bonds7

About [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone

[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone (PubChem CID 161151834) has the molecular formula C33H32F2N4O2 and a molecular weight of 554.64 g/mol. Its IUPAC name is [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone
PubChem CID161151834
Molecular FormulaC33H32F2N4O2
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone
SMILESCC(C)N1CCC(c2cc3c(cc2F)CC(C(=O)c2cnn(-c4ccc(Oc5cccc(F)c5)cc4)c2N)=C3)CC1
InChIInChI=1S/C33H32F2N4O2/c1-20(2)38-12-10-21(11-13-38)29-16-22-14-24(15-23(22)17-31(29)35)32(40)30-19-37-39(33(30)36)26-6-8-27(9-7-26)41-28-5-3-4-25(34)18-28/h3-9,14,16-21H,10-13,15,36H2,1-2H3
InChIKeyUOTZDGRVBSDIEC-UHFFFAOYSA-N
XLogP6.94
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
1-[4-[2-[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
CID 148843190
1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-(difluoromethoxy)-3H-inden-5-yl]piperidin-1-yl]ethanone
CID 160855618
1-[4-[2-[5-amino-1-[2-fluoro-4-(2-fluorophenoxy)-6-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]piperidin-1-yl]ethanone
CID 147720050
[5-amino-1-(2-hydroxy-4-phenoxyphenyl)pyrazol-4-yl]-(1H-inden-2-yl)methanone
CID 158839196
1-[4-[(3-chlorophenyl)methyl]phenyl]-4-[1-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-2,3-dihydro-1H-indol-2-yl]ethenyl]pyrazol-5-amine
CID 134448579
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone
CID 159296700
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 158940270
[5-amino-1-[4-(2-fluorophenoxy)-3-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 147023963
[5-amino-1-[4-(2,6-difluorophenoxy)-2-fluoro-6-methylphenyl]pyrazol-4-yl]-[5-methyl-6-(methylsulfonylmethyl)-1H-inden-2-yl]methanone
CID 147850534
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[6-(cyclopropylsulfonylmethyl)-5-fluoro-1H-inden-2-yl]methanone
CID 159029607
[5-amino-1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-(difluoromethoxy)-6-morpholin-4-yl-1H-inden-2-yl]methanone
CID 152793739

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone (CID 161151834) is [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone is CC(C)N1CCC(c2cc3c(cc2F)CC(C(=O)c2cnn(-c4ccc(Oc5cccc(F)c5)cc4)c2N)=C3)CC1.
What is the InChIKey of [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone?
The InChIKey is UOTZDGRVBSDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O2/c1-20(2)38-12-10-21(11-13-38)29-16-22-14-24(15-23(22)17-31(29)35)32(40)30-19-37-39(33(30)36)26-6-8-27(9-7-26)41-28-5-3-4-25(34)18-28/h3-9,14,16-21H,10-13,15,36H2,1-2H3.
What are the key properties of [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone?
[5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone has a molecular weight of 554.64 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(3-fluorophenoxy)phenyl]pyrazol-4-yl]-[6-fluoro-5-(1-propan-2-ylpiperidin-4-yl)-1H-inden-2-yl]methanone is sourced from PubChem (CID 161151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).