1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one

C16H12ClF4N5O — CID 149374934

IUPAC1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C16H12ClF4N5O/c17-8-3-10-11(6-24-13(10)22-4-8)14-25-7-12(18)15(26-14)23-5-9(27)1-2-16(19,20)21/h3-4,6-7H,1-2,5H2,(H,22,24)(H,23,25,26)
InChIKeyYKNVWTHMLVARRS-UHFFFAOYSA-N
MW401.75 g/mol
LogP4.14
Rot. Bonds6

About 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one (PubChem CID 149374934) has the molecular formula C16H12ClF4N5O and a molecular weight of 401.75 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
PubChem CID149374934
Molecular FormulaC16H12ClF4N5O
Molecular Weight401.75 g/mol
Exact Mass401.07
IUPAC Name1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one
SMILESO=C(CCC(F)(F)F)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C16H12ClF4N5O/c17-8-3-10-11(6-24-13(10)22-4-8)14-25-7-12(18)15(26-14)23-5-9(27)1-2-16(19,20)21/h3-4,6-7H,1-2,5H2,(H,22,24)(H,23,25,26)
InChIKeyYKNVWTHMLVARRS-UHFFFAOYSA-N
XLogP4.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
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
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]ethanol;ethane;2-methylpropane
CID 144524167
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-4-ylmethyl)pyrimidin-4-amine;molecular hydrogen
CID 159172860
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methylpyrimidin-4-yl]amino]-2-methyl-N-(3,3,3-trifluoropropyl)propanamide
CID 67478632
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 77385386
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 158782295
(2S)-2-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 90161910
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]-6,6,6-trifluorohexan-3-one
CID 159136178

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one (CID 149374934) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one is O=C(CCC(F)(F)F)CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
The InChIKey is YKNVWTHMLVARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF4N5O/c17-8-3-10-11(6-24-13(10)22-4-8)14-25-7-12(18)15(26-14)23-5-9(27)1-2-16(19,20)21/h3-4,6-7H,1-2,5H2,(H,22,24)(H,23,25,26).
What are the key properties of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one?
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one has a molecular weight of 401.75 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 149374934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).