4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole

C23H30F2N4 — CID 169209550

IUPAC4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(C(CF)CF)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C23H30F2N4/c1-15-8-16(2)23-20(4-6-26-23)21(15)9-17-5-7-29(19(10-24)11-25)14-22(17)18-12-27-28(3)13-18/h4,6,8,12-13,17,19,22,26H,5,7,9-11,14H2,1-3H3/t17-,22+/m0/s1
InChIKeySHFRDQQILIXLKG-HTAPYJJXSA-N
MW400.52 g/mol
LogP4.47
Rot. Bonds6

About 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole

4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole (PubChem CID 169209550) has the molecular formula C23H30F2N4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole.

Molecular Properties

Compound Name4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
PubChem CID169209550
Molecular FormulaC23H30F2N4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole
SMILESCc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(C(CF)CF)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C23H30F2N4/c1-15-8-16(2)23-20(4-6-26-23)21(15)9-17-5-7-29(19(10-24)11-25)14-22(17)18-12-27-28(3)13-18/h4,6,8,12-13,17,19,22,26H,5,7,9-11,14H2,1-3H3/t17-,22+/m0/s1
InChIKeySHFRDQQILIXLKG-HTAPYJJXSA-N
XLogP4.47
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.47
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-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The IUPAC name of 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole (CID 169209550) is 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole.
What is the SMILES notation for 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The canonical SMILES for 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole is Cc1cc(C)c2[nH]ccc2c1C[C@@H]1CCN(C(CF)CF)C[C@H]1c1cnn(C)c1.
What is the InChIKey of 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
The InChIKey is SHFRDQQILIXLKG-HTAPYJJXSA-N. The full InChI is InChI=1S/C23H30F2N4/c1-15-8-16(2)23-20(4-6-26-23)21(15)9-17-5-7-29(19(10-24)11-25)14-22(17)18-12-27-28(3)13-18/h4,6,8,12-13,17,19,22,26H,5,7,9-11,14H2,1-3H3/t17-,22+/m0/s1.
What are the key properties of 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole?
4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole has a molecular weight of 400.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-1-(1,3-difluoropropan-2-yl)-3-(1-methylpyrazol-4-yl)piperidin-4-yl]methyl]-5,7-dimethyl-1H-indole is sourced from PubChem (CID 169209550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).