2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

C18H21F3N6O — CID 71176620

IUPAC2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cnc(-c2c[nH]c3c2=CCCN=3)nc1NC(C)(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-10-7-23-15(12-8-24-14-11(12)5-4-6-22-14)26-13(10)27-17(2,3)16(28)25-9-18(19,20)21/h5,7-8H,4,6,9H2,1-3H3,(H,22,24)(H,25,28)(H,23,26,27)
InChIKeyQTFAMNBYPAXPFV-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.45
Rot. Bonds5

About 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide

2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 71176620) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID71176620
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cnc(-c2c[nH]c3c2=CCCN=3)nc1NC(C)(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-10-7-23-15(12-8-24-14-11(12)5-4-6-22-14)26-13(10)27-17(2,3)16(28)25-9-18(19,20)21/h5,7-8H,4,6,9H2,1-3H3,(H,22,24)(H,25,28)(H,23,26,27)
InChIKeyQTFAMNBYPAXPFV-UHFFFAOYSA-N
XLogP1.45
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-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-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide (CID 71176620) is 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is Cc1cnc(-c2c[nH]c3c2=CCCN=3)nc1NC(C)(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is QTFAMNBYPAXPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-10-7-23-15(12-8-24-14-11(12)5-4-6-22-14)26-13(10)27-17(2,3)16(28)25-9-18(19,20)21/h5,7-8H,4,6,9H2,1-3H3,(H,22,24)(H,25,28)(H,23,26,27).
What are the key properties of 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide?
2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 394.40 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 71176620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).