(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride

C24H30ClF2N3O2 — CID 175969771

IUPAC(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2
InChIInChI=1S/C24H29F2N3O2.ClH/c25-19-4-3-18(21(26)7-19)14-31-24-10-16-6-17(11-24)9-23(8-16,15-24)28-13-22(30)29-5-1-2-20(29)12-27;/h3-4,7,16-17,20,28H,1-2,5-6,8-11,13-15H2;1H/t16?,17?,20-,23?,24?;/m0./s1
InChIKeyIERGDBZPVPLCIN-DXYCHNRDSA-N
MW465.97 g/mol
LogP4.10
Rot. Bonds6

About (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride

(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 175969771) has the molecular formula C24H30ClF2N3O2 and a molecular weight of 465.97 g/mol. Its IUPAC name is (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID175969771
Molecular FormulaC24H30ClF2N3O2
Molecular Weight465.97 g/mol
Exact Mass465.20
IUPAC Name(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2
InChIInChI=1S/C24H29F2N3O2.ClH/c25-19-4-3-18(21(26)7-19)14-31-24-10-16-6-17(11-24)9-23(8-16,15-24)28-13-22(30)29-5-1-2-20(29)12-27;/h3-4,7,16-17,20,28H,1-2,5-6,8-11,13-15H2;1H/t16?,17?,20-,23?,24?;/m0./s1
InChIKeyIERGDBZPVPLCIN-DXYCHNRDSA-N
XLogP4.10
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 175969771) is (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(OCc1ccc(F)cc1F)(C3)C2.
What is the InChIKey of (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is IERGDBZPVPLCIN-DXYCHNRDSA-N. The full InChI is InChI=1S/C24H29F2N3O2.ClH/c25-19-4-3-18(21(26)7-19)14-31-24-10-16-6-17(11-24)9-23(8-16,15-24)28-13-22(30)29-5-1-2-20(29)12-27;/h3-4,7,16-17,20,28H,1-2,5-6,8-11,13-15H2;1H/t16?,17?,20-,23?,24?;/m0./s1.
What are the key properties of (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 465.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-[(2,4-difluorophenyl)methoxy]-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 175969771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).