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

C19H24FN7O — CID 171354774

IUPACN-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide
SMILESCC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C19H24FN7O/c1-18(2,3)10-23-17(28)19(4,5)26-14-9-24-27-16(25-14)13-8-22-15-12(13)6-11(20)7-21-15/h6-9H,10H2,1-5H3,(H,21,22)(H,23,28)(H,25,26,27)
InChIKeyYYQPWCZIULWLQY-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.91
Rot. Bonds5

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

N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide (PubChem CID 171354774) has the molecular formula C19H24FN7O and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide
PubChem CID171354774
Molecular FormulaC19H24FN7O
Molecular Weight385.45 g/mol
Exact Mass385.20
IUPAC NameN-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide
SMILESCC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C19H24FN7O/c1-18(2,3)10-23-17(28)19(4,5)26-14-9-24-27-16(25-14)13-8-22-15-12(13)6-11(20)7-21-15/h6-9H,10H2,1-5H3,(H,21,22)(H,23,28)(H,25,26,27)
InChIKeyYYQPWCZIULWLQY-UHFFFAOYSA-N
XLogP2.91
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide (CID 171354774) is N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide is CC(C)(C)CNC(=O)C(C)(C)Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide?
The InChIKey is YYQPWCZIULWLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O/c1-18(2,3)10-23-17(28)19(4,5)26-14-9-24-27-16(25-14)13-8-22-15-12(13)6-11(20)7-21-15/h6-9H,10H2,1-5H3,(H,21,22)(H,23,28)(H,25,26,27).
What are the key properties of N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide?
N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide has a molecular weight of 385.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 171354774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).