2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

C55H57F11N18O3 — CID 159712572

IUPAC2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC[C@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O.C18H18F4N6O.C18H19F3N6O/c1-3-18(4-2,17(30)27-10-19(21,22)23)29-16-13(20)9-26-15(28-16)12-8-25-14-11(12)6-5-7-24-14;1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13;1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h5-9H,3-4,10H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t;2*17-/m.01/s1
InChIKeyMZAJXDWWOMXBNE-OVTOTUFESA-N
MW1227.16 g/mol
LogP10.51
Rot. Bonds19

About 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide

2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 159712572) has the molecular formula C55H57F11N18O3 and a molecular weight of 1227.16 g/mol. Its IUPAC name is 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID159712572
Molecular FormulaC55H57F11N18O3
Molecular Weight1227.16 g/mol
Exact Mass1226.47
IUPAC Name2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(CC)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC[C@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F4N6O.C18H18F4N6O.C18H19F3N6O/c1-3-18(4-2,17(30)27-10-19(21,22)23)29-16-13(20)9-26-15(28-16)12-8-25-14-11(12)6-5-7-24-14;1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13;1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h5-9H,3-4,10H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t;2*17-/m.01/s1
InChIKeyMZAJXDWWOMXBNE-OVTOTUFESA-N
XLogP10.51
TPSA286.77 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.16
LogP ≤ 510.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

VX 509
CID 59422203
4-Amino-N-(4-fluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-Piperidinecarboxamide, 4-amino-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-n-[[4-(trifluoromethyl)phenyl]methyl]-
CID 45141815
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023
4-amino-N-[1-(4-fluorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750418
US10399987, Example 5
CID 126537449
US10399987, Example 4
CID 126537550
US10399987, Example 19
CID 126537906
US11414413, Example 34
CID 134224886
US11414413, Example 44
CID 134224903
US11414413, Example 38
CID 134225039
US11414413, Example 42
CID 134225040

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 159712572) is 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is CCC(CC)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.CC[C@](C)(Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is MZAJXDWWOMXBNE-OVTOTUFESA-N. The full InChI is InChI=1S/C19H20F4N6O.C18H18F4N6O.C18H19F3N6O/c1-3-18(4-2,17(30)27-10-19(21,22)23)29-16-13(20)9-26-15(28-16)12-8-25-14-11(12)6-5-7-24-14;1-3-17(2,16(29)26-9-18(20,21)22)28-15-12(19)8-25-14(27-15)11-7-24-13-10(11)5-4-6-23-13;1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h5-9H,3-4,10H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29);4-8H,3,9H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t;2*17-/m.01/s1.
What are the key properties of 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide?
2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 1227.16 g/mol, XLogP of 10.51, 19 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 159712572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).