4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole

C28H32F2N4 — CID 169209657

IUPAC4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C28H32F2N4/c1-19-16-20(2)28-24(8-12-31-28)25(19)17-22-9-14-33(15-10-27(29)30)18-26(22)21-4-6-23(7-5-21)34-13-3-11-32-34/h3-8,11-13,16,22,26-27,31H,9-10,14-15,17-18H2,1-2H3/t22-,26-/m0/s1
InChIKeyYZPCYPVQJRPIJH-NVQXNPDNSA-N
MW462.59 g/mol
LogP6.27
Rot. Bonds7

About 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole

4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole (PubChem CID 169209657) has the molecular formula C28H32F2N4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
PubChem CID169209657
Molecular FormulaC28H32F2N4
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C28H32F2N4/c1-19-16-20(2)28-24(8-12-31-28)25(19)17-22-9-14-33(15-10-27(29)30)18-26(22)21-4-6-23(7-5-21)34-13-3-11-32-34/h3-8,11-13,16,22,26-27,31H,9-10,14-15,17-18H2,1-2H3/t22-,26-/m0/s1
InChIKeyYZPCYPVQJRPIJH-NVQXNPDNSA-N
XLogP6.27
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The IUPAC name of 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole (CID 169209657) is 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole.
What is the SMILES notation for 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The canonical SMILES for 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The InChIKey is YZPCYPVQJRPIJH-NVQXNPDNSA-N. The full InChI is InChI=1S/C28H32F2N4/c1-19-16-20(2)28-24(8-12-31-28)25(19)17-22-9-14-33(15-10-27(29)30)18-26(22)21-4-6-23(7-5-21)34-13-3-11-32-34/h3-8,11-13,16,22,26-27,31H,9-10,14-15,17-18H2,1-2H3/t22-,26-/m0/s1.
What are the key properties of 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole has a molecular weight of 462.59 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole is sourced from PubChem (CID 169209657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).