(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide

C17H18F4N6O — CID 70859439

IUPAC(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(C2CNc3ncccc32)ncc1F)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C17H18F4N6O/c1-9(16(28)27(2)8-17(19,20)21)25-15-12(18)7-24-14(26-15)11-6-23-13-10(11)4-3-5-22-13/h3-5,7,9,11H,6,8H2,1-2H3,(H,22,23)(H,24,25,26)/t9-,11?/m1/s1
InChIKeyJTKAJFMQIUTMKI-BFHBGLAWSA-N
MW398.36 g/mol
LogP2.39
Rot. Bonds5

About (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide

(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 70859439) has the molecular formula C17H18F4N6O and a molecular weight of 398.36 g/mol. Its IUPAC name is (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID70859439
Molecular FormulaC17H18F4N6O
Molecular Weight398.36 g/mol
Exact Mass398.15
IUPAC Name(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(C2CNc3ncccc32)ncc1F)C(=O)N(C)CC(F)(F)F
InChIInChI=1S/C17H18F4N6O/c1-9(16(28)27(2)8-17(19,20)21)25-15-12(18)7-24-14(26-15)11-6-23-13-10(11)4-3-5-22-13/h3-5,7,9,11H,6,8H2,1-2H3,(H,22,23)(H,24,25,26)/t9-,11?/m1/s1
InChIKeyJTKAJFMQIUTMKI-BFHBGLAWSA-N
XLogP2.39
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 70859439) is (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1nc(C2CNc3ncccc32)ncc1F)C(=O)N(C)CC(F)(F)F.
What is the InChIKey of (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JTKAJFMQIUTMKI-BFHBGLAWSA-N. The full InChI is InChI=1S/C17H18F4N6O/c1-9(16(28)27(2)8-17(19,20)21)25-15-12(18)7-24-14(26-15)11-6-23-13-10(11)4-3-5-22-13/h3-5,7,9,11H,6,8H2,1-2H3,(H,22,23)(H,24,25,26)/t9-,11?/m1/s1.
What are the key properties of (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 398.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 70859439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).