(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H19F4N5O — CID 44567710

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]12
InChIInChI=1S/C18H19F4N5O/c19-11-3-12(4-23)27(7-11)16(28)6-25-17-13-8-26(9-14(13)17)15-2-1-10(5-24-15)18(20,21)22/h1-2,5,11-14,17,25H,3,6-9H2/t11-,12-,13-,14+,17?/m0/s1
InChIKeyNWOVIJPASPWBSP-BIIJERNFSA-N
MW397.38 g/mol
LogP1.59
Rot. Bonds4

About (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44567710) has the molecular formula C18H19F4N5O and a molecular weight of 397.38 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44567710
Molecular FormulaC18H19F4N5O
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]12
InChIInChI=1S/C18H19F4N5O/c19-11-3-12(4-23)27(7-11)16(28)6-25-17-13-8-26(9-14(13)17)15-2-1-10(5-24-15)18(20,21)22/h1-2,5,11-14,17,25H,3,6-9H2/t11-,12-,13-,14+,17?/m0/s1
InChIKeyNWOVIJPASPWBSP-BIIJERNFSA-N
XLogP1.59
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44567710) is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]12.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is NWOVIJPASPWBSP-BIIJERNFSA-N. The full InChI is InChI=1S/C18H19F4N5O/c19-11-3-12(4-23)27(7-11)16(28)6-25-17-13-8-26(9-14(13)17)15-2-1-10(5-24-15)18(20,21)22/h1-2,5,11-14,17,25H,3,6-9H2/t11-,12-,13-,14+,17?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 397.38 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[5-(trifluoromethyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).