1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C19H21F2N5O — CID 21090336

IUPAC1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1cc(F)cc(N2CCC(NCC(=O)N3CC(F)CC3C#N)CC2)c1
InChIInChI=1S/C19H21F2N5O/c20-14-5-13(9-22)6-17(7-14)25-3-1-16(2-4-25)24-11-19(27)26-12-15(21)8-18(26)10-23/h5-7,15-16,18,24H,1-4,8,11-12H2
InChIKeyKROWPRPJIVEMMS-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.72
Rot. Bonds4

About 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 21090336) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID21090336
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1cc(F)cc(N2CCC(NCC(=O)N3CC(F)CC3C#N)CC2)c1
InChIInChI=1S/C19H21F2N5O/c20-14-5-13(9-22)6-17(7-14)25-3-1-16(2-4-25)24-11-19(27)26-12-15(21)8-18(26)10-23/h5-7,15-16,18,24H,1-4,8,11-12H2
InChIKeyKROWPRPJIVEMMS-UHFFFAOYSA-N
XLogP1.72
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 21090336) is 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1cc(F)cc(N2CCC(NCC(=O)N3CC(F)CC3C#N)CC2)c1.
What is the InChIKey of 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is KROWPRPJIVEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c20-14-5-13(9-22)6-17(7-14)25-3-1-16(2-4-25)24-11-19(27)26-12-15(21)8-18(26)10-23/h5-7,15-16,18,24H,1-4,8,11-12H2.
What are the key properties of 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 373.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-cyano-5-fluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 21090336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).