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

C17H18F4N6O — CID 44568170

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-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(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C17H18F4N6O/c18-9-3-10(4-22)27(6-9)14(28)5-24-15-11-7-26(8-12(11)15)16-23-2-1-13(25-16)17(19,20)21/h1-2,9-12,15,24H,3,5-8H2/t9-,10-,11-,12+,15?/m0/s1
InChIKeyCCAHGNFSCCVYCY-VQHIRFFYSA-N
MW398.36 g/mol
LogP0.98
Rot. Bonds4

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

(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 44568170) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID44568170
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-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(c3nccc(C(F)(F)F)n3)C[C@@H]12
InChIInChI=1S/C17H18F4N6O/c18-9-3-10(4-22)27(6-9)14(28)5-24-15-11-7-26(8-12(11)15)16-23-2-1-13(25-16)17(19,20)21/h1-2,9-12,15,24H,3,5-8H2/t9-,10-,11-,12+,15?/m0/s1
InChIKeyCCAHGNFSCCVYCY-VQHIRFFYSA-N
XLogP0.98
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S)-4,4-difluoro-1-[2-[(8-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 9842616
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(pyrimidin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44568169
US11572374, Example 27-2
CID 167844914
US11572374, Example 1-93
CID 162690627
US11572374, Example 27-3
CID 167844915
N~1~-{rel-(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}glycinamide hydrochloride
CID 72856353
1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one
CID 129471001
3-[4-[4-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrrolidin-2-one
CID 71846422
6,6-dimethyl-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71868183
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyrrolidin-2-yl]methanone
CID 11682372
1-[2-[[4-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460890
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-fluoro-4-(trifluoromethyl)pyrimidine-2-carboxamide
CID 22243620

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 44568170) is (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[4-(trifluoromethyl)pyrimidin-2-yl]-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(c3nccc(C(F)(F)F)n3)C[C@@H]12.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CCAHGNFSCCVYCY-VQHIRFFYSA-N. The full InChI is InChI=1S/C17H18F4N6O/c18-9-3-10(4-22)27(6-9)14(28)5-24-15-11-7-26(8-12(11)15)16-23-2-1-13(25-16)17(19,20)21/h1-2,9-12,15,24H,3,5-8H2/t9-,10-,11-,12+,15?/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 398.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 44568170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).