4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

C24H27FN6O2S — CID 143088846

IUPAC4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)Nc3nc(-c4ccccn4)cs3)(CC1)CC2
InChIInChI=1S/C24H27FN6O2S/c25-16-11-17(12-26)31(14-16)20(32)13-28-24-7-4-23(5-8-24,6-9-24)21(33)30-22-29-19(15-34-22)18-3-1-2-10-27-18/h1-3,10,15-17,28H,4-9,11,13-14H2,(H,29,30,33)/t16-,17?,23?,24?/m0/s1
InChIKeyCKADEAIWRMPUMB-KMIBCHNXSA-N
MW482.59 g/mol
LogP3.29
Rot. Bonds6

About 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 143088846) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID143088846
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)Nc3nc(-c4ccccn4)cs3)(CC1)CC2
InChIInChI=1S/C24H27FN6O2S/c25-16-11-17(12-26)31(14-16)20(32)13-28-24-7-4-23(5-8-24,6-9-24)21(33)30-22-29-19(15-34-22)18-3-1-2-10-27-18/h1-3,10,15-17,28H,4-9,11,13-14H2,(H,29,30,33)/t16-,17?,23?,24?/m0/s1
InChIKeyCKADEAIWRMPUMB-KMIBCHNXSA-N
XLogP3.29
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

Alpelisib
CID 56649450
(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)-pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
CID 75163532
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-pyridin-3-ylmethyl-oxalamide
CID 2870838
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-pyridin-2-ylmethyl-oxalamide
CID 2870880
(1-phenylcyclopropyl)-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 49862240
3-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862241
(S)-N1-(5-(2-(Tert-butyl)pyridin-4-YL)-4-methylthiazol-2-YL)pyrrolidine-1,2-dicarboxamide
CID 46932297
(2S,3R)-3-methyl-1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 49855001
(2S)-1-N-[5-[2-(1-cyanocyclopropyl)-4-pyridinyl]-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293709
(2S)-1-N-[5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 59293755
(2S)-2-phenyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamoylamino]acetamide
CID 87406347
N-(4-Adamantan-1-yl-thiazol-2-yl)-N'-pyridin-4-ylmethyl-oxalamide
CID 2870663

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 143088846) is 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is N#CC1C[C@H](F)CN1C(=O)CNC12CCC(C(=O)Nc3nc(-c4ccccn4)cs3)(CC1)CC2.
What is the InChIKey of 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is CKADEAIWRMPUMB-KMIBCHNXSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c25-16-11-17(12-26)31(14-16)20(32)13-28-24-7-4-23(5-8-24,6-9-24)21(33)30-22-29-19(15-34-22)18-3-1-2-10-27-18/h1-3,10,15-17,28H,4-9,11,13-14H2,(H,29,30,33)/t16-,17?,23?,24?/m0/s1.
What are the key properties of 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 143088846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).