XWRQJNKFZWFOAZ-JAQHITNDSA-N

C₃₂H₃₃F₄N₇O₄ — CID 121455584

About XWRQJNKFZWFOAZ-JAQHITNDSA-N

XWRQJNKFZWFOAZ-JAQHITNDSA-N (PubChem CID 121455584) has the molecular formula C₃₂H₃₃F₄N₇O₄ and a molecular weight of 655.65 g/mol. Its IUPAC name is 4-[(2R,5S)-2-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: XWRQJNKFZWFOAZ-JAQHITNDSA-N
• PubChem CID: 121455584
• Molecular Formula: C₃₂H₃₃F₄N₇O₄
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.25
• IUPAC Name: 4-[(2R,5S)-2-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20?,23+,31?/m0/s1
• InChIKey: XWRQJNKFZWFOAZ-UXJDWXCFSA-N
• XLogP: 5.58
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of XWRQJNKFZWFOAZ-JAQHITNDSA-N?

The IUPAC name of XWRQJNKFZWFOAZ-JAQHITNDSA-N (CID 121455584) is 4-[(2R,5S)-2-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for XWRQJNKFZWFOAZ-JAQHITNDSA-N?

The canonical SMILES for XWRQJNKFZWFOAZ-JAQHITNDSA-N is C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C1CCC(C)(C(=O)O)CC1.

What is the InChIKey of XWRQJNKFZWFOAZ-JAQHITNDSA-N?

The InChIKey is XWRQJNKFZWFOAZ-UXJDWXCFSA-N. The full InChI is InChI=1S/C32H33F4N7O4/c1-17-16-47-23(15-43(17)20-5-8-31(2,9-6-20)30(45)46)28-41-25(26-27(37)39-11-12-42(26)28)21-4-3-18(13-22(21)33)29(44)40-24-14-19(7-10-38-24)32(34,35)36/h3-4,7,10-14,17,20,23H,5-6,8-9,15-16H2,1-2H3,(H2,37,39)(H,45,46)(H,38,40,44)/t17-,20?,23+,31?/m0/s1.

What are the key properties of XWRQJNKFZWFOAZ-JAQHITNDSA-N?

XWRQJNKFZWFOAZ-JAQHITNDSA-N has a molecular weight of 655.65 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for XWRQJNKFZWFOAZ-JAQHITNDSA-N is sourced from PubChem (CID 121455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121455584 — identifiers, structure, computed properties (public domain)

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