(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

C16H19ClF3N7O — CID 160992024

IUPAC(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
SMILESCC[C@@H](Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C16H15ClF3N7O.2H2/c1-2-11(14(28)23-6-16(18,19)20)26-15-25-7-24-13(27-15)10-5-22-12-9(10)3-8(17)4-21-12;;/h3-5,7,11H,2,6H2,1H3,(H,21,22)(H,23,28)(H,24,25,26,27);2*1H/t11-;;/m1../s1
InChIKeyTUTHFZXRPHRXPF-NVJADKKVSA-N
MW417.82 g/mol
LogP3.43
Rot. Bonds6

About (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

(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 (PubChem CID 160992024) has the molecular formula C16H19ClF3N7O and a molecular weight of 417.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160992024
Molecular FormulaC16H19ClF3N7O
Molecular Weight417.82 g/mol
Exact Mass417.13
IUPAC Name(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
SMILESCC[C@@H](Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H]
InChIInChI=1S/C16H15ClF3N7O.2H2/c1-2-11(14(28)23-6-16(18,19)20)26-15-25-7-24-13(27-15)10-5-22-12-9(10)3-8(17)4-21-12;;/h3-5,7,11H,2,6H2,1H3,(H,21,22)(H,23,28)(H,24,25,26,27);2*1H/t11-;;/m1../s1
InChIKeyTUTHFZXRPHRXPF-NVJADKKVSA-N
XLogP3.43
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 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)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]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422358
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422180
(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
(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
2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 143435843
(2R)-2-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazin-2-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 71253229
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159276027
(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
(2S)-2-amino-2-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 89488207
(2S)-2-[2-[acetyl(methyl)amino]ethyl-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 70826750

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](Nc1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.[H][H].[H][H].
What is the InChIKey of (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?
The InChIKey is TUTHFZXRPHRXPF-NVJADKKVSA-N. The full InChI is InChI=1S/C16H15ClF3N7O.2H2/c1-2-11(14(28)23-6-16(18,19)20)26-15-25-7-24-13(27-15)10-5-22-12-9(10)3-8(17)4-21-12;;/h3-5,7,11H,2,6H2,1H3,(H,21,22)(H,23,28)(H,24,25,26,27);2*1H/t11-;;/m1../s1.
What are the key properties of (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?
(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 has a molecular weight of 417.82 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160992024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).