2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid

C24H22FN7O3 — CID 130402584

IUPAC2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C24H22FN7O3/c25-19-11-28-21(18-10-27-20-17(18)9-26-12-29-20)32-22(19)30-13-4-3-5-14(8-13)31-23(33)15-6-1-2-7-16(15)24(34)35/h1-2,6-7,9-14H,3-5,8H2,(H,31,33)(H,34,35)(H,26,27,29)(H,28,30,32)/t13-,14+/m1/s1
InChIKeyIUVINFLXFHDZTA-KGLIPLIRSA-N
MW475.48 g/mol
LogP3.41
Rot. Bonds6

About 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid

2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (PubChem CID 130402584) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
PubChem CID130402584
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C24H22FN7O3/c25-19-11-28-21(18-10-27-20-17(18)9-26-12-29-20)32-22(19)30-13-4-3-5-14(8-13)31-23(33)15-6-1-2-7-16(15)24(34)35/h1-2,6-7,9-14H,3-5,8H2,(H,31,33)(H,34,35)(H,26,27,29)(H,28,30,32)/t13-,14+/m1/s1
InChIKeyIUVINFLXFHDZTA-KGLIPLIRSA-N
XLogP3.41
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid (CID 130402584) is 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H]1CCC[C@@H](Nc2nc(-c3c[nH]c4ncncc34)ncc2F)C1.
What is the InChIKey of 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
The InChIKey is IUVINFLXFHDZTA-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H22FN7O3/c25-19-11-28-21(18-10-27-20-17(18)9-26-12-29-20)32-22(19)30-13-4-3-5-14(8-13)31-23(33)15-6-1-2-7-16(15)24(34)35/h1-2,6-7,9-14H,3-5,8H2,(H,31,33)(H,34,35)(H,26,27,29)(H,28,30,32)/t13-,14+/m1/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid?
2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid has a molecular weight of 475.48 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 130402584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).