(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C18H26FN5O2 — CID 70229532

IUPAC(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1nc(C[C@H]2CC[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C18H26FN5O2/c1-11-22-16(23-26-11)6-12-4-5-15(18(12,2)3)21-9-17(25)24-10-13(19)7-14(24)8-20/h12-15,21H,4-7,9-10H2,1-3H3/t12-,13+,14+,15-/m1/s1
InChIKeyMURQALZIAAOIKP-CBBWQLFWSA-N
MW363.44 g/mol
LogP1.78
Rot. Bonds5

About (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 70229532) has the molecular formula C18H26FN5O2 and a molecular weight of 363.44 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID70229532
Molecular FormulaC18H26FN5O2
Molecular Weight363.44 g/mol
Exact Mass363.21
IUPAC Name(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1nc(C[C@H]2CC[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1
InChIInChI=1S/C18H26FN5O2/c1-11-22-16(23-26-11)6-12-4-5-15(18(12,2)3)21-9-17(25)24-10-13(19)7-14(24)8-20/h12-15,21H,4-7,9-10H2,1-3H3/t12-,13+,14+,15-/m1/s1
InChIKeyMURQALZIAAOIKP-CBBWQLFWSA-N
XLogP1.78
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 70229532) is (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is Cc1nc(C[C@H]2CC[C@@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)C2(C)C)no1.
What is the InChIKey of (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is MURQALZIAAOIKP-CBBWQLFWSA-N. The full InChI is InChI=1S/C18H26FN5O2/c1-11-22-16(23-26-11)6-12-4-5-15(18(12,2)3)21-9-17(25)24-10-13(19)7-14(24)8-20/h12-15,21H,4-7,9-10H2,1-3H3/t12-,13+,14+,15-/m1/s1.
What are the key properties of (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(1R,3R)-2,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 70229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).