(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C18H20ClF4N7O — CID 158782295

IUPAC(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESN#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C18H14ClF4N7O.3H2/c19-9-4-10-11(6-26-14(10)25-5-9)15-27-7-12(20)16(30-15)29-13(2-1-3-24)17(31)28-8-18(21,22)23;;;/h4-7,13H,1-2,8H2,(H,25,26)(H,28,31)(H,27,29,30);3*1H/t13-;;;/m0.../s1
InChIKeyIRFRCNPGXKNDAO-JEZXJMRTSA-N
MW461.85 g/mol
LogP4.31
Rot. Bonds7

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 158782295) has the molecular formula C18H20ClF4N7O and a molecular weight of 461.85 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

Compound Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
PubChem CID158782295
Molecular FormulaC18H20ClF4N7O
Molecular Weight461.85 g/mol
Exact Mass461.14
IUPAC Name(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
SMILESN#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H]
InChIInChI=1S/C18H14ClF4N7O.3H2/c19-9-4-10-11(6-26-14(10)25-5-9)15-27-7-12(20)16(30-15)29-13(2-1-3-24)17(31)28-8-18(21,22)23;;;/h4-7,13H,1-2,8H2,(H,25,26)(H,28,31)(H,27,29,30);3*1H/t13-;;;/m0.../s1
InChIKeyIRFRCNPGXKNDAO-JEZXJMRTSA-N
XLogP4.31
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen with MolForge

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Related Compounds

(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160992024
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
CID 149374934
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen
CID 159262477
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422116
cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 59613989
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 158668679
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 160525702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 158782295) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.
What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is N#CCC[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].
What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
The InChIKey is IRFRCNPGXKNDAO-JEZXJMRTSA-N. The full InChI is InChI=1S/C18H14ClF4N7O.3H2/c19-9-4-10-11(6-26-14(10)25-5-9)15-27-7-12(20)16(30-15)29-13(2-1-3-24)17(31)28-8-18(21,22)23;;;/h4-7,13H,1-2,8H2,(H,25,26)(H,28,31)(H,27,29,30);3*1H/t13-;;;/m0.../s1.
What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 461.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 158782295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).