2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C17H19F3N6O — CID 118650817

IUPAC2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(C2=CNC3NC=CC=C23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N6O/c1-16(2,15(27)24-9-17(18,19)20)26-12-5-7-22-14(25-12)11-8-23-13-10(11)4-3-6-21-13/h3-8,13,21,23H,9H2,1-2H3,(H,24,27)(H,22,25,26)
InChIKeyIAGMHNLNOBTCMX-UHFFFAOYSA-N
MW380.37 g/mol
LogP1.66
Rot. Bonds5

About 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 118650817) has the molecular formula C17H19F3N6O and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID118650817
Molecular FormulaC17H19F3N6O
Molecular Weight380.37 g/mol
Exact Mass380.16
IUPAC Name2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C)(Nc1ccnc(C2=CNC3NC=CC=C23)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C17H19F3N6O/c1-16(2,15(27)24-9-17(18,19)20)26-12-5-7-22-14(25-12)11-8-23-13-10(11)4-3-6-21-13/h3-8,13,21,23H,9H2,1-2H3,(H,24,27)(H,22,25,26)
InChIKeyIAGMHNLNOBTCMX-UHFFFAOYSA-N
XLogP1.66
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 118650817) is 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is CC(C)(Nc1ccnc(C2=CNC3NC=CC=C23)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is IAGMHNLNOBTCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O/c1-16(2,15(27)24-9-17(18,19)20)26-12-5-7-22-14(25-12)11-8-23-13-10(11)4-3-6-21-13/h3-8,13,21,23H,9H2,1-2H3,(H,24,27)(H,22,25,26).
What are the key properties of 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 380.37 g/mol, XLogP of 1.66, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 118650817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).