(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H26FN3O2 — CID 11602928

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccccc1C[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C20H26FN3O2/c1-26-19-5-3-2-4-15(19)8-14-6-7-17(9-14)23-12-20(25)24-13-16(21)10-18(24)11-22/h2-5,14,16-18,23H,6-10,12-13H2,1H3/t14-,16+,17-,18+/m1/s1
InChIKeyMGBPWTBKUYNOHC-SPUZQDLCSA-N
MW359.44 g/mol
LogP2.46
Rot. Bonds6

About (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11602928) has the molecular formula C20H26FN3O2 and a molecular weight of 359.44 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11602928
Molecular FormulaC20H26FN3O2
Molecular Weight359.44 g/mol
Exact Mass359.20
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccccc1C[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1
InChIInChI=1S/C20H26FN3O2/c1-26-19-5-3-2-4-15(19)8-14-6-7-17(9-14)23-12-20(25)24-13-16(21)10-18(24)11-22/h2-5,14,16-18,23H,6-10,12-13H2,1H3/t14-,16+,17-,18+/m1/s1
InChIKeyMGBPWTBKUYNOHC-SPUZQDLCSA-N
XLogP2.46
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11602928) is (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is COc1ccccc1C[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is MGBPWTBKUYNOHC-SPUZQDLCSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-26-19-5-3-2-4-15(19)8-14-6-7-17(9-14)23-12-20(25)24-13-16(21)10-18(24)11-22/h2-5,14,16-18,23H,6-10,12-13H2,1H3/t14-,16+,17-,18+/m1/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 359.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-[(2-methoxyphenyl)methyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11602928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).