5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C23H25F2N7O3 — CID 134137822

IUPAC5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1
InChIInChI=1S/C23H25F2N7O3/c24-12-8-15-17(18(22(33)34)30-19(15)26-10-12)21-27-11-16(25)20(31-21)28-13-4-3-5-14(9-13)29-23(35)32-6-1-2-7-32/h8,10-11,13-14H,1-7,9H2,(H,26,30)(H,29,35)(H,33,34)(H,27,28,31)/t13-,14+/m0/s1
InChIKeyNCTLCRXIPGANCH-UONOGXRCSA-N
MW485.50 g/mol
LogP3.52
Rot. Bonds5

About 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 134137822) has the molecular formula C23H25F2N7O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID134137822
Molecular FormulaC23H25F2N7O3
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1
InChIInChI=1S/C23H25F2N7O3/c24-12-8-15-17(18(22(33)34)30-19(15)26-10-12)21-27-11-16(25)20(31-21)28-13-4-3-5-14(9-13)29-23(35)32-6-1-2-7-32/h8,10-11,13-14H,1-7,9H2,(H,26,30)(H,29,35)(H,33,34)(H,27,28,31)/t13-,14+/m0/s1
InChIKeyNCTLCRXIPGANCH-UONOGXRCSA-N
XLogP3.52
TPSA136.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 134137822) is 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is O=C(O)c1[nH]c2ncc(F)cc2c1-c1ncc(F)c(N[C@H]2CCC[C@@H](NC(=O)N3CCCC3)C2)n1.
What is the InChIKey of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is NCTLCRXIPGANCH-UONOGXRCSA-N. The full InChI is InChI=1S/C23H25F2N7O3/c24-12-8-15-17(18(22(33)34)30-19(15)26-10-12)21-27-11-16(25)20(31-21)28-13-4-3-5-14(9-13)29-23(35)32-6-1-2-7-32/h8,10-11,13-14H,1-7,9H2,(H,26,30)(H,29,35)(H,33,34)(H,27,28,31)/t13-,14+/m0/s1.
What are the key properties of 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 485.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-(pyrrolidine-1-carbonylamino)cyclohexyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 134137822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).