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

C18H22F3N5O — CID 159838445

IUPACN-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
SMILESCC(C)(Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.[H][H].[H][H]
InChIInChI=1S/C18H18F3N5O.2H2/c1-18(2,17(27)22-4-3-19)6-14-13(21)9-25-16(26-14)12-8-24-15-11(12)5-10(20)7-23-15;;/h5,7-9H,3-4,6H2,1-2H3,(H,22,27)(H,23,24);2*1H
InChIKeyNOJMBQAQSLXQRB-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 159838445) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
PubChem CID159838445
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC NameN-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
SMILESCC(C)(Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.[H][H].[H][H]
InChIInChI=1S/C18H18F3N5O.2H2/c1-18(2,17(27)22-4-3-19)6-14-13(21)9-25-16(26-14)12-8-24-15-11(12)5-10(20)7-23-15;;/h5,7-9H,3-4,6H2,1-2H3,(H,22,27)(H,23,24);2*1H
InChIKeyNOJMBQAQSLXQRB-UHFFFAOYSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
(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
2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid
CID 159346934
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 134308907
N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;molecular hydrogen
CID 158835800
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
methyl (2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 158455704
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
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
(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
3-[5-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methylpentan-2-yl]-1,1-dimethylurea
CID 135244644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Cc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCCF.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is NOJMBQAQSLXQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O.2H2/c1-18(2,17(27)22-4-3-19)6-14-13(21)9-25-16(26-14)12-8-24-15-11(12)5-10(20)7-23-15;;/h5,7-9H,3-4,6H2,1-2H3,(H,22,27)(H,23,24);2*1H.
What are the key properties of 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?
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 has a molecular weight of 381.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159838445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).