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

C18H27FN6O — CID 130315523

IUPAC(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CC(F)C[C@H]1C#N
InChIInChI=1S/C18H27FN6O/c1-17(2)13(9-24-12-21-11-23-24)4-5-18(17,3)22-8-16(26)25-10-14(19)6-15(25)7-20/h11-15,22H,4-6,8-10H2,1-3H3/t13-,14?,15-,18-/m0/s1
InChIKeyZFZVCKOOHHUNHE-XGVZATPDSA-N
MW362.45 g/mol
LogP1.53
Rot. Bonds5

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

(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 130315523) has the molecular formula C18H27FN6O and a molecular weight of 362.45 g/mol. Its IUPAC name is (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID130315523
Molecular FormulaC18H27FN6O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CC(F)C[C@H]1C#N
InChIInChI=1S/C18H27FN6O/c1-17(2)13(9-24-12-21-11-23-24)4-5-18(17,3)22-8-16(26)25-10-14(19)6-15(25)7-20/h11-15,22H,4-6,8-10H2,1-3H3/t13-,14?,15-,18-/m0/s1
InChIKeyZFZVCKOOHHUNHE-XGVZATPDSA-N
XLogP1.53
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 130315523) is (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is CC1(C)[C@H](Cn2cncn2)CC[C@]1(C)NCC(=O)N1CC(F)C[C@H]1C#N.
What is the InChIKey of (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is ZFZVCKOOHHUNHE-XGVZATPDSA-N. The full InChI is InChI=1S/C18H27FN6O/c1-17(2)13(9-24-12-21-11-23-24)4-5-18(17,3)22-8-16(26)25-10-14(19)6-15(25)7-20/h11-15,22H,4-6,8-10H2,1-3H3/t13-,14?,15-,18-/m0/s1.
What are the key properties of (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 362.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-1-[2-[[(1S,3R)-1,2,2-trimethyl-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 130315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).