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

C17H19ClFN5O — CID 44567714

IUPAC(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ncccc3Cl)C[C@@H]12
InChIInChI=1S/C17H19ClFN5O/c18-14-2-1-3-21-17(14)23-8-12-13(9-23)16(12)22-6-15(25)24-7-10(19)4-11(24)5-20/h1-3,10-13,16,22H,4,6-9H2/t10-,11-,12-,13+,16?/m0/s1
InChIKeyOPTHPRBYCHFAIR-CWPSZODZSA-N
MW363.82 g/mol
LogP1.22
Rot. Bonds4

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

(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44567714) has the molecular formula C17H19ClFN5O and a molecular weight of 363.82 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44567714
Molecular FormulaC17H19ClFN5O
Molecular Weight363.82 g/mol
Exact Mass363.13
IUPAC Name(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ncccc3Cl)C[C@@H]12
InChIInChI=1S/C17H19ClFN5O/c18-14-2-1-3-21-17(14)23-8-12-13(9-23)16(12)22-6-15(25)24-7-10(19)4-11(24)5-20/h1-3,10-13,16,22H,4,6-9H2/t10-,11-,12-,13+,16?/m0/s1
InChIKeyOPTHPRBYCHFAIR-CWPSZODZSA-N
XLogP1.22
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

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Related Compounds

1-{2-[2-(5-Chloro-pyridin-2-ylamino)-ethylamino]-acetyl}-pyrrolidine-2-carbonitrile
CID 9864687
6-{3-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino]-propylamino}-nicotinonitrile
CID 11809137
((2S,4S)-4-(4-(5-chloropyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439347
(2S,4S)-4-Fluoro-1-{N-[2-(pyridin-2-ylamino)ethyl]-glycyl}pyrrolidine-2-carbonitrile
CID 44560250
(2S,4S)-1-(N-{2-[(5-Chloropyridin-2-yl)amino]ethyl}-glycyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44560251
cis-2-(4-((3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl)piperazin-1-yl)nicotinonitrile
CID 44565872
(2S,4S)-4-fluoro-1-(2-(1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567750
(2S)-1-[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10883432
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(pyridin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567653
(2S,4S)-1-(2-((1S,5R,6s)-3-(5-chloropyridin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 44567654
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(5-nitropyridin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567668
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(5-(trifluoromethyl)pyridin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44567710

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44567714) is (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1[C@H]2CN(c3ncccc3Cl)C[C@@H]12.
What is the InChIKey of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is OPTHPRBYCHFAIR-CWPSZODZSA-N. The full InChI is InChI=1S/C17H19ClFN5O/c18-14-2-1-3-21-17(14)23-8-12-13(9-23)16(12)22-6-15(25)24-7-10(19)4-11(24)5-20/h1-3,10-13,16,22H,4,6-9H2/t10-,11-,12-,13+,16?/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 363.82 g/mol, XLogP of 1.22, 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-[[(1S,5R)-3-(3-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).