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

C17H16F4N6O — CID 58896813

IUPAC2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N6O/c1-16(2,15(28)25-8-17(19,20)21)27-14-11(18)7-24-13(26-14)10-4-6-23-12-9(10)3-5-22-12/h3-7H,8H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyDXEOHFWKJPZDQS-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.03
Rot. Bonds5

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

2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58896813) has the molecular formula C17H16F4N6O and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID58896813
Molecular FormulaC17H16F4N6O
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H16F4N6O/c1-16(2,15(28)25-8-17(19,20)21)27-14-11(18)7-24-13(26-14)10-4-6-23-12-9(10)3-5-22-12/h3-7H,8H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27)
InChIKeyDXEOHFWKJPZDQS-UHFFFAOYSA-N
XLogP3.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 58896813) is 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1nc(-c2ccnc3[nH]ccc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is DXEOHFWKJPZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O/c1-16(2,15(28)25-8-17(19,20)21)27-14-11(18)7-24-13(26-14)10-4-6-23-12-9(10)3-5-22-12/h3-7H,8H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27).
What are the key properties of 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 396.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58896813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).