(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C17H23FN4O — CID 118035092

IUPAC(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@H]2CC(C#N)C[C@H]2C1
InChIInChI=1S/C17H23FN4O/c1-17(5-12-2-11(7-19)3-13(12)6-17)21-9-16(23)22-10-14(18)4-15(22)8-20/h11-15,21H,2-6,9-10H2,1H3/t11?,12-,13+,14-,15-,17?/m0/s1
InChIKeyXFTFOTUPSSLPNA-MGHDBASKSA-N
MW318.40 g/mol
LogP1.76
Rot. Bonds3

About (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 118035092) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID118035092
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@H]2CC(C#N)C[C@H]2C1
InChIInChI=1S/C17H23FN4O/c1-17(5-12-2-11(7-19)3-13(12)6-17)21-9-16(23)22-10-14(18)4-15(22)8-20/h11-15,21H,2-6,9-10H2,1H3/t11?,12-,13+,14-,15-,17?/m0/s1
InChIKeyXFTFOTUPSSLPNA-MGHDBASKSA-N
XLogP1.76
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S,5R)-1-[2-(hexahydro-2,5-methano-pentalen-3a-ylamino)-acetyl]-pyrrolidine-2,5-dicarbonitrile
CID 11623550
(2R,5S)-1-(2-(1-methyl-3-tert-pentylcyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 44411669
(2R,5S)-1-(2-((3S,4R)-1,3,4-trimethylcyclopentylamino)acetyl)pyrrolidine-2,5-dicarbonitrile
CID 44411670
(2S,4S)-1-[2-[[(1R,3R)-3-(2-cyanoethyl)cyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 11558374
(2s)-1-[n-(2-Fluorohexahydro-2,5-methanopentalen-3a(1h)-yl) glycyl]pyrrolidine-2-carbonitrile
CID 24851754
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46851650
(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(pyrrolidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46851800
(2S,4S)-4-fluoro-1-[2-[[(1R,3S)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46851801
(2S,4S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(piperidin-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46851802
(2S,4S)-1-[2-[[(1R,3R)-3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 46852124
1-[2-[[(1S)-1-fluoro-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67017811
(2S,4S)-1-[2-[[3-(cyanomethyl)-1,2,2-trimethylcyclopentyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 67442908

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 118035092) is (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CC1(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@H]2CC(C#N)C[C@H]2C1.
What is the InChIKey of (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XFTFOTUPSSLPNA-MGHDBASKSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-17(5-12-2-11(7-19)3-13(12)6-17)21-9-16(23)22-10-14(18)4-15(22)8-20/h11-15,21H,2-6,9-10H2,1H3/t11?,12-,13+,14-,15-,17?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[(3aS,6aR)-5-cyano-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 118035092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).