2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile

C26H31F2N5O2 — CID 68681916

IUPAC2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile
SMILESN#CCn1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21
InChIInChI=1S/C26H31F2N5O2/c27-26(28)7-10-31(11-8-26)25(35)23-18-20-17-19(5-6-22(20)33(23)12-9-29)24(34)32-15-13-30(14-16-32)21-3-1-2-4-21/h5-6,17-18,21H,1-4,7-8,10-16H2
InChIKeyROCRGQJCOPVXIG-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.74
Rot. Bonds4

About 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile

2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile (PubChem CID 68681916) has the molecular formula C26H31F2N5O2 and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile
PubChem CID68681916
Molecular FormulaC26H31F2N5O2
Molecular Weight483.56 g/mol
Exact Mass483.24
IUPAC Name2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile
SMILESN#CCn1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21
InChIInChI=1S/C26H31F2N5O2/c27-26(28)7-10-31(11-8-26)25(35)23-18-20-17-19(5-6-22(20)33(23)12-9-29)24(34)32-15-13-30(14-16-32)21-3-1-2-4-21/h5-6,17-18,21H,1-4,7-8,10-16H2
InChIKeyROCRGQJCOPVXIG-UHFFFAOYSA-N
XLogP3.74
TPSA72.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile?
The IUPAC name of 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile (CID 68681916) is 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile is N#CCn1c(C(=O)N2CCC(F)(F)CC2)cc2cc(C(=O)N3CCN(C4CCCC4)CC3)ccc21.
What is the InChIKey of 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile?
The InChIKey is ROCRGQJCOPVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O2/c27-26(28)7-10-31(11-8-26)25(35)23-18-20-17-19(5-6-22(20)33(23)12-9-29)24(34)32-15-13-30(14-16-32)21-3-1-2-4-21/h5-6,17-18,21H,1-4,7-8,10-16H2.
What are the key properties of 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile?
2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile has a molecular weight of 483.56 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-cyclopentylpiperazine-1-carbonyl)-2-(4,4-difluoropiperidine-1-carbonyl)indol-1-yl]acetonitrile is sourced from PubChem (CID 68681916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).