3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen

C20H21F2N5O2 — CID 158117346

IUPAC3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(C(=O)O)cc23)ncc1F)c1ccc(F)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H15F2N5O2.3H2/c1-10(11-2-4-13(21)5-3-11)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(7-23-17)20(28)29;;;/h2-10H,1H3,(H,23,24)(H,28,29)(H,25,26,27);3*1H/t10-;;;/m0.../s1
InChIKeyFREDOSBNNJACEU-KAFJHEIMSA-N
MW401.42 g/mol
LogP4.91
Rot. Bonds5

About 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen

3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen (PubChem CID 158117346) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
PubChem CID158117346
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen
SMILESC[C@H](Nc1nc(-c2c[nH]c3ncc(C(=O)O)cc23)ncc1F)c1ccc(F)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H15F2N5O2.3H2/c1-10(11-2-4-13(21)5-3-11)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(7-23-17)20(28)29;;;/h2-10H,1H3,(H,23,24)(H,28,29)(H,25,26,27);3*1H/t10-;;;/m0.../s1
InChIKeyFREDOSBNNJACEU-KAFJHEIMSA-N
XLogP4.91
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen with MolForge

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Related Compounds

5-fluoro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)pyrimidin-4-amine
CID 123146963
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
(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-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N,N-dimethylpyrimidine-4-carboxamide;molecular hydrogen
CID 158111084
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)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(1S)-1-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine;molecular hydrogen
CID 161374382
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)propanamide;molecular hydrogen
CID 159262477
(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
CID 121353524
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
CID 138646413
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen?
The IUPAC name of 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen (CID 158117346) is 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen?
The canonical SMILES for 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen is C[C@H](Nc1nc(-c2c[nH]c3ncc(C(=O)O)cc23)ncc1F)c1ccc(F)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen?
The InChIKey is FREDOSBNNJACEU-KAFJHEIMSA-N. The full InChI is InChI=1S/C20H15F2N5O2.3H2/c1-10(11-2-4-13(21)5-3-11)26-19-16(22)9-25-18(27-19)15-8-24-17-14(15)6-12(7-23-17)20(28)29;;;/h2-10H,1H3,(H,23,24)(H,28,29)(H,25,26,27);3*1H/t10-;;;/m0.../s1.
What are the key properties of 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen?
3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen has a molecular weight of 401.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158117346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).