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

C18H19F3N6O — CID 71533382

IUPACN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
SMILESCCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF
InChIInChI=1S/C18H19F3N6O/c1-3-18(2,17(28)22-5-4-19)27-16-13(21)9-25-15(26-16)12-8-24-14-11(12)6-10(20)7-23-14/h6-9H,3-5H2,1-2H3,(H,22,28)(H,23,24)(H,25,26,27)
InChIKeyRXAGFXYBSSSYLO-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.96
Rot. Bonds7

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

N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide (PubChem CID 71533382) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
PubChem CID71533382
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC NameN-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
SMILESCCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF
InChIInChI=1S/C18H19F3N6O/c1-3-18(2,17(28)22-5-4-19)27-16-13(21)9-25-15(26-16)12-8-24-14-11(12)6-10(20)7-23-14/h6-9H,3-5H2,1-2H3,(H,22,28)(H,23,24)(H,25,26,27)
InChIKeyRXAGFXYBSSSYLO-UHFFFAOYSA-N
XLogP2.96
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide with MolForge

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Related Compounds

N-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
CID 159838445
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;molecular hydrogen
CID 159430178
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;N-ethyl-1-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;molecular hydrogen
CID 158305282
2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 118343746
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 134308907
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 158221112
5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-4-(fluoromethyl)-4-methylpentanoic acid
CID 159891063
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
(2R)-2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 59422180

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide?
The IUPAC name of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide (CID 71533382) is N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide?
The canonical SMILES for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide is CCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.
What is the InChIKey of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide?
The InChIKey is RXAGFXYBSSSYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-3-18(2,17(28)22-5-4-19)27-16-13(21)9-25-15(26-16)12-8-24-14-11(12)6-10(20)7-23-14/h6-9H,3-5H2,1-2H3,(H,22,28)(H,23,24)(H,25,26,27).
What are the key properties of N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide?
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide has a molecular weight of 392.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide is sourced from PubChem (CID 71533382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).