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

C19H20F3N5O — CID 10296151

IUPAC(2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(F)cc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1F
InChIInChI=1S/C19H20F3N5O/c20-12-5-15(8-23)27(11-12)19(28)10-25-13-1-3-26(4-2-13)14-6-17(21)16(9-24)18(22)7-14/h6-7,12-13,15,25H,1-5,10-11H2/t12-,15-/m0/s1
InChIKeyUTEABGQWHZSYGR-WFASDCNBSA-N
MW391.40 g/mol
LogP1.86
Rot. Bonds4

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

(2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 10296151) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID10296151
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name(2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#Cc1c(F)cc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1F
InChIInChI=1S/C19H20F3N5O/c20-12-5-15(8-23)27(11-12)19(28)10-25-13-1-3-26(4-2-13)14-6-17(21)16(9-24)18(22)7-14/h6-7,12-13,15,25H,1-5,10-11H2/t12-,15-/m0/s1
InChIKeyUTEABGQWHZSYGR-WFASDCNBSA-N
XLogP1.86
TPSA83.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 10296151) is (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#Cc1c(F)cc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1F.
What is the InChIKey of (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is UTEABGQWHZSYGR-WFASDCNBSA-N. The full InChI is InChI=1S/C19H20F3N5O/c20-12-5-15(8-23)27(11-12)19(28)10-25-13-1-3-26(4-2-13)14-6-17(21)16(9-24)18(22)7-14/h6-7,12-13,15,25H,1-5,10-11H2/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 391.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-(4-cyano-3,5-difluorophenyl)piperidin-4-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 10296151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).