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

C17H17F3N6O — CID 59422111

IUPACN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF
InChIInChI=1S/C17H17F3N6O/c1-17(2,16(27)21-4-3-18)26-15-12(20)8-24-14(25-15)11-7-23-13-10(11)5-9(19)6-22-13/h5-8H,3-4H2,1-2H3,(H,21,27)(H,22,23)(H,24,25,26)
InChIKeyPAARDMILGHEJST-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.57
Rot. Bonds6

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

N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (PubChem CID 59422111) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
PubChem CID59422111
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC NameN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF
InChIInChI=1S/C17H17F3N6O/c1-17(2,16(27)21-4-3-18)26-15-12(20)8-24-14(25-15)11-7-23-13-10(11)5-9(19)6-22-13/h5-8H,3-4H2,1-2H3,(H,21,27)(H,22,23)(H,24,25,26)
InChIKeyPAARDMILGHEJST-UHFFFAOYSA-N
XLogP2.57
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The IUPAC name of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide (CID 59422111) is N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.
What is the InChIKey of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
The InChIKey is PAARDMILGHEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-17(2,16(27)21-4-3-18)26-15-12(20)8-24-14(25-15)11-7-23-13-10(11)5-9(19)6-22-13/h5-8H,3-4H2,1-2H3,(H,21,27)(H,22,23)(H,24,25,26).
What are the key properties of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide?
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide has a molecular weight of 378.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 59422111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).