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

C16H14F4N6O — CID 58896904

IUPAC(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H14F4N6O/c1-8(15(27)24-7-16(18,19)20)25-14-11(17)6-23-13(26-14)10-3-5-22-12-9(10)2-4-21-12/h2-6,8H,7H2,1H3,(H,21,22)(H,24,27)(H,23,25,26)/t8-/m1/s1
InChIKeyPEPHMSMZNKPDFX-MRVPVSSYSA-N
MW382.32 g/mol
LogP2.64
Rot. Bonds5

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

(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58896904) has the molecular formula C16H14F4N6O and a molecular weight of 382.32 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58896904
Molecular FormulaC16H14F4N6O
Molecular Weight382.32 g/mol
Exact Mass382.12
IUPAC Name(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESC[C@@H](Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H14F4N6O/c1-8(15(27)24-7-16(18,19)20)25-14-11(17)6-23-13(26-14)10-3-5-22-12-9(10)2-4-21-12/h2-6,8H,7H2,1H3,(H,21,22)(H,24,27)(H,23,25,26)/t8-/m1/s1
InChIKeyPEPHMSMZNKPDFX-MRVPVSSYSA-N
XLogP2.64
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58896904) is (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@@H](Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PEPHMSMZNKPDFX-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H14F4N6O/c1-8(15(27)24-7-16(18,19)20)25-14-11(17)6-23-13(26-14)10-3-5-22-12-9(10)2-4-21-12/h2-6,8H,7H2,1H3,(H,21,22)(H,24,27)(H,23,25,26)/t8-/m1/s1.
What are the key properties of (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 382.32 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58896904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).