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

C20H26FN7O — CID 171343661

IUPACN-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(C)(C)C
InChIInChI=1S/C20H26FN7O/c1-11(2)16(19(29)24-10-20(3,4)5)26-15-9-25-28-18(27-15)14-8-23-17-13(14)6-12(21)7-22-17/h6-9,11,16H,10H2,1-5H3,(H,22,23)(H,24,29)(H,26,27,28)
InChIKeyDFGGAQAOLRNLLF-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.15
Rot. Bonds6

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

N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide (PubChem CID 171343661) has the molecular formula C20H26FN7O and a molecular weight of 399.47 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID171343661
Molecular FormulaC20H26FN7O
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC NameN-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide
SMILESCC(C)C(Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(C)(C)C
InChIInChI=1S/C20H26FN7O/c1-11(2)16(19(29)24-10-20(3,4)5)26-15-9-25-28-18(27-15)14-8-23-17-13(14)6-12(21)7-22-17/h6-9,11,16H,10H2,1-5H3,(H,22,23)(H,24,29)(H,26,27,28)
InChIKeyDFGGAQAOLRNLLF-UHFFFAOYSA-N
XLogP3.15
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.15
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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 171343661) is N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(C)(C)C.
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]-3-methylbutanamide?
The InChIKey is DFGGAQAOLRNLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O/c1-11(2)16(19(29)24-10-20(3,4)5)26-15-9-25-28-18(27-15)14-8-23-17-13(14)6-12(21)7-22-17/h6-9,11,16H,10H2,1-5H3,(H,22,23)(H,24,29)(H,26,27,28).
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]-3-methylbutanamide?
N-(2,2-dimethylpropyl)-2-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-3-methylbutanamide has a molecular weight of 399.47 g/mol, XLogP of 3.15, 6 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]-3-methylbutanamide is sourced from PubChem (CID 171343661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).