3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid

C22H24FN9O2 — CID 178027760

IUPAC3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cnc(N)c(-c3nc4cccc(N5C[C@@H](N)C[C@H](F)C5)c4n3C)n2)cc1C(=O)O
InChIInChI=1S/C22H24FN9O2/c1-30-19-13(4-3-5-16(19)32-9-11(23)6-12(24)10-32)28-21(30)18-20(25)26-8-15(27-18)14-7-17(22(33)34)31(2)29-14/h3-5,7-8,11-12H,6,9-10,24H2,1-2H3,(H2,25,26)(H,33,34)/t11-,12-/m0/s1
InChIKeyQHSXCAAUBWHQFG-RYUDHWBXSA-N
MW465.49 g/mol
LogP1.59
Rot. Bonds4

About 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid

3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 178027760) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID178027760
Molecular FormulaC22H24FN9O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2cnc(N)c(-c3nc4cccc(N5C[C@@H](N)C[C@H](F)C5)c4n3C)n2)cc1C(=O)O
InChIInChI=1S/C22H24FN9O2/c1-30-19-13(4-3-5-16(19)32-9-11(23)6-12(24)10-32)28-21(30)18-20(25)26-8-15(27-18)14-7-17(22(33)34)31(2)29-14/h3-5,7-8,11-12H,6,9-10,24H2,1-2H3,(H2,25,26)(H,33,34)/t11-,12-/m0/s1
InChIKeyQHSXCAAUBWHQFG-RYUDHWBXSA-N
XLogP1.59
TPSA154.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid (CID 178027760) is 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2cnc(N)c(-c3nc4cccc(N5C[C@@H](N)C[C@H](F)C5)c4n3C)n2)cc1C(=O)O.
What is the InChIKey of 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is QHSXCAAUBWHQFG-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-30-19-13(4-3-5-16(19)32-9-11(23)6-12(24)10-32)28-21(30)18-20(25)26-8-15(27-18)14-7-17(22(33)34)31(2)29-14/h3-5,7-8,11-12H,6,9-10,24H2,1-2H3,(H2,25,26)(H,33,34)/t11-,12-/m0/s1.
What are the key properties of 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid?
3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 465.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[7-[(3S,5S)-3-amino-5-fluoropiperidin-1-yl]-1-methylbenzimidazol-2-yl]pyrazin-2-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 178027760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).