3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one

C31H35FN4O2 — CID 118354927

IUPAC3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C31H35FN4O2/c32-28-5-3-4-23(18-28)7-10-30(37)34-14-11-24(12-15-34)21-35-16-13-26-19-25(8-9-29(26)35)27-20-33-36(22-27)31-6-1-2-17-38-31/h3-5,8-9,13,16,18-20,22,24,31H,1-2,6-7,10-12,14-15,17,21H2
InChIKeyJAUZOCFADUSRSQ-UHFFFAOYSA-N
MW514.65 g/mol
LogP6.21
Rot. Bonds7

About 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 118354927) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID118354927
Molecular FormulaC31H35FN4O2
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1
InChIInChI=1S/C31H35FN4O2/c32-28-5-3-4-23(18-28)7-10-30(37)34-14-11-24(12-15-34)21-35-16-13-26-19-25(8-9-29(26)35)27-20-33-36(22-27)31-6-1-2-17-38-31/h3-5,8-9,13,16,18-20,22,24,31H,1-2,6-7,10-12,14-15,17,21H2
InChIKeyJAUZOCFADUSRSQ-UHFFFAOYSA-N
XLogP6.21
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one (CID 118354927) is 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one is O=C(CCc1cccc(F)c1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is JAUZOCFADUSRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c32-28-5-3-4-23(18-28)7-10-30(37)34-14-11-24(12-15-34)21-35-16-13-26-19-25(8-9-29(26)35)27-20-33-36(22-27)31-6-1-2-17-38-31/h3-5,8-9,13,16,18-20,22,24,31H,1-2,6-7,10-12,14-15,17,21H2.
What are the key properties of 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 514.65 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118354927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).