(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

C20H31FN6O — CID 46852742

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC[C@@]1(C)CCCn1cncn1
InChIInChI=1S/C20H31FN6O/c1-19(2)17(24-11-18(28)27-12-15(21)9-16(27)10-22)5-7-20(19,3)6-4-8-26-14-23-13-25-26/h13-17,24H,4-9,11-12H2,1-3H3/t15-,16-,17-,20+/m0/s1
InChIKeyGQYLTXQHWDRFBZ-OGNFBWPZSA-N
MW390.51 g/mol
LogP2.31
Rot. Bonds7

About (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46852742) has the molecular formula C20H31FN6O and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46852742
Molecular FormulaC20H31FN6O
Molecular Weight390.51 g/mol
Exact Mass390.25
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC[C@@]1(C)CCCn1cncn1
InChIInChI=1S/C20H31FN6O/c1-19(2)17(24-11-18(28)27-12-15(21)9-16(27)10-22)5-7-20(19,3)6-4-8-26-14-23-13-25-26/h13-17,24H,4-9,11-12H2,1-3H3/t15-,16-,17-,20+/m0/s1
InChIKeyGQYLTXQHWDRFBZ-OGNFBWPZSA-N
XLogP2.31
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46852742) is (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC[C@@]1(C)CCCn1cncn1.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is GQYLTXQHWDRFBZ-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H31FN6O/c1-19(2)17(24-11-18(28)27-12-15(21)9-16(27)10-22)5-7-20(19,3)6-4-8-26-14-23-13-25-26/h13-17,24H,4-9,11-12H2,1-3H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 390.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,3R)-2,2,3-trimethyl-3-[3-(1,2,4-triazol-1-yl)propyl]cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46852742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).